 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer08_STD_B3LYPDBJ_def2SVPD.in
 Output=11_L-cysteine_conformer08_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-16848.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     16853.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer08_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:32:01 2021, MaxMem=  5368709120 cpu:               1.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer08_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.761862000000     -0.588209000000      0.435893000000
  S                                                 2.483354000000     -0.175052000000     -0.048255000000
  C                                                -0.225287000000      0.170464000000     -0.451796000000
  N                                                -0.127633000000      1.615463000000     -0.235189000000
  C                                                -1.637783000000     -0.323724000000     -0.083339000000
  O                                                -2.038501000000     -1.416287000000     -0.375336000000
  O                                                -2.350874000000      0.562455000000      0.617876000000
  H                                                -0.057499000000     -0.120065000000     -1.493087000000
  H                                                 0.610604000000     -0.305865000000      1.477689000000
  H                                                 0.587510000000     -1.654777000000      0.324053000000
  H                                                -1.776658000000      1.360502000000      0.685452000000
  H                                                 0.813664000000      1.874630000000      0.039632000000
  H                                                -0.355531000000      2.133785000000     -1.074456000000
  H                                                 3.059912000000     -0.516154000000      1.114249000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:32:02 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.761862   -0.588209    0.435893
      2         16           0        2.483354   -0.175052   -0.048255
      3          6           0       -0.225287    0.170464   -0.451796
      4          7           0       -0.127633    1.615463   -0.235189
      5          6           0       -1.637783   -0.323724   -0.083339
      6          8           0       -2.038501   -1.416287   -0.375336
      7          8           0       -2.350874    0.562455    0.617876
      8          1           0       -0.057499   -0.120065   -1.493087
      9          1           0        0.610604   -0.305865    1.477689
     10          1           0        0.587510   -1.654777    0.324053
     11          1           0       -1.776658    1.360502    0.685452
     12          1           0        0.813664    1.874630    0.039632
     13          1           0       -0.355531    2.133785   -1.074456
     14          1           0        3.059912   -0.516154    1.114249
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.835384   0.000000
     3  C    1.529065   2.760247   0.000000
     4  N    2.469357   3.171457   1.464403   0.000000
     5  C    2.469383   4.123967   1.541145   2.462531   0.000000
     6  O    3.030815   4.700513   2.410678   3.586442   1.199805
     7  O    3.323593   4.935322   2.411633   2.603718   1.336231
     8  H    2.147435   2.923439   1.094005   2.144594   2.127478
     9  H    1.089925   2.419258   2.156042   2.677769   2.737220
    10  H    1.086496   2.433603   2.143382   3.393914   2.624805
    11  H    3.209959   4.587369   2.261919   1.905746   1.856594
    12  H    2.495052   2.645144   2.055505   1.014265   3.295068
    13  H    3.307412   3.800406   2.063807   1.012405   2.943779
    14  H    2.397163   1.341710   3.703576   4.065122   4.851761
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.235949   0.000000
     8  H    2.618001   3.190857   0.000000
     9  H    3.418259   3.203687   3.050638   0.000000
    10  H    2.727995   3.692770   2.464422   1.775098   0.000000
    11  H    2.984022   0.985479   3.145412   3.017190   3.848611
    12  H    4.374606   3.474258   2.662135   2.619885   3.548064
    13  H    3.990510   3.051960   2.311691   3.660431   4.147090
    14  H    5.387292   5.539530   4.083300   2.485039   2.834368
                   11         12         13         14
    11  H    0.000000
    12  H    2.718672   0.000000
    13  H    2.390574   1.635656   0.000000
    14  H    5.205585   3.451997   4.845395   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.93D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.761862   -0.588209    0.435893
      2         16           0        2.483354   -0.175052   -0.048255
      3          6           0       -0.225287    0.170464   -0.451796
      4          7           0       -0.127633    1.615463   -0.235189
      5          6           0       -1.637783   -0.323724   -0.083339
      6          8           0       -2.038501   -1.416287   -0.375336
      7          8           0       -2.350874    0.562455    0.617876
      8          1           0       -0.057499   -0.120065   -1.493087
      9          1           0        0.610604   -0.305865    1.477689
     10          1           0        0.587510   -1.654777    0.324053
     11          1           0       -1.776658    1.360502    0.685452
     12          1           0        0.813664    1.874630    0.039632
     13          1           0       -0.355531    2.133785   -1.074456
     14          1           0        3.059912   -0.516154    1.114249
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.4000722           1.1821391           1.0113058
 Leave Link  202 at Thu Aug 12 20:32:02 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       376.1338853749 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0224430145 Hartrees.
 Nuclear repulsion after empirical dispersion term =      376.1114423603 Hartrees.
 Leave Link  301 at Thu Aug 12 20:32:04 2021, MaxMem=  5368709120 cpu:               7.0 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  5.76D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:32:04 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:32:05 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer08_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:32:06 2021, MaxMem=  5368709120 cpu:               2.2 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 980000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.638625459658    
 DIIS: error= 3.27D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.638625459658     IErMin= 1 ErrMin= 3.27D-03
 ErrMax= 3.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-03 BMatP= 8.74D-03
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.246 Goal=   None    Shift=    0.000
 GapD=    0.246 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.11D-03 MaxDP=1.38D-01              OVMax= 2.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.10D-03    CP:  1.01D+00
 E= -721.646516631883     Delta-E=       -0.007891172226 Rises=F Damp=F
 DIIS: error= 9.82D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.646516631883     IErMin= 2 ErrMin= 9.82D-04
 ErrMax= 9.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 8.74D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03
 Coeff-Com:  0.639D-01 0.936D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.633D-01 0.937D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.56D-04 MaxDP=7.63D-03 DE=-7.89D-03 OVMax= 7.15D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.82D-04    CP:  1.01D+00  1.04D+00
 E= -721.646419655508     Delta-E=        0.000096976375 Rises=F Damp=F
 DIIS: error= 1.21D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -721.646516631883     IErMin= 2 ErrMin= 9.82D-04
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-04 BMatP= 4.53D-04
 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01
 Coeff-Com: -0.137D-01 0.551D+00 0.462D+00
 Coeff-En:   0.000D+00 0.551D+00 0.449D+00
 Coeff:     -0.305D-02 0.551D+00 0.452D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=5.18D-03 DE= 9.70D-05 OVMax= 5.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.76D-05    CP:  1.01D+00  1.05D+00  6.23D-01
 E= -721.646897409105     Delta-E=       -0.000477753597 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.646897409105     IErMin= 4 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 4.53D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com: -0.103D-01 0.278D+00 0.262D+00 0.470D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.102D-01 0.278D+00 0.262D+00 0.471D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.19D-05 MaxDP=1.23D-03 DE=-4.78D-04 OVMax= 1.22D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.91D-05    CP:  1.01D+00  1.05D+00  6.25D-01  8.74D-01
 E= -721.646914281359     Delta-E=       -0.000016872254 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.646914281359     IErMin= 5 ErrMin= 4.73D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-02 0.967D-01 0.960D-01 0.234D+00 0.577D+00
 Coeff:     -0.423D-02 0.967D-01 0.960D-01 0.234D+00 0.577D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=8.32D-06 MaxDP=2.91D-04 DE=-1.69D-05 OVMax= 5.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.92D-06    CP:  1.01D+00  1.05D+00  6.27D-01  8.83D-01  9.23D-01
 E= -721.646914906098     Delta-E=       -0.000000624739 Rises=F Damp=F
 DIIS: error= 3.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.646914906098     IErMin= 6 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 1.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-03 0.448D-02 0.763D-02 0.520D-01 0.410D+00 0.527D+00
 Coeff:     -0.609D-03 0.448D-02 0.763D-02 0.520D-01 0.410D+00 0.527D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=1.23D-04 DE=-6.25D-07 OVMax= 2.60D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.01D+00  1.05D+00  6.30D-01  8.91D-01  9.46D-01
                    CP:  7.02D-01
 E= -721.646915277805     Delta-E=       -0.000000371707 Rises=F Damp=F
 DIIS: error= 6.67D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.646915277805     IErMin= 7 ErrMin= 6.67D-06
 ErrMax= 6.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 4.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-04-0.318D-02-0.145D-02 0.132D-01 0.186D+00 0.277D+00
 Coeff-Com:  0.528D+00
 Coeff:     -0.762D-04-0.318D-02-0.145D-02 0.132D-01 0.186D+00 0.277D+00
 Coeff:      0.528D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=6.50D-05 DE=-3.72D-07 OVMax= 4.60D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.48D-07    CP:  1.01D+00  1.05D+00  6.30D-01  8.94D-01  9.61D-01
                    CP:  6.67D-01  6.71D-01
 E= -721.646915295530     Delta-E=       -0.000000017725 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.646915295530     IErMin= 8 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04-0.179D-02-0.127D-02 0.152D-02 0.506D-01 0.796D-01
 Coeff-Com:  0.259D+00 0.612D+00
 Coeff:      0.155D-04-0.179D-02-0.127D-02 0.152D-02 0.506D-01 0.796D-01
 Coeff:      0.259D+00 0.612D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=1.65D-05 DE=-1.77D-08 OVMax= 8.67D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.01D+00  1.05D+00  6.30D-01  8.94D-01  9.60D-01
                    CP:  6.72D-01  6.85D-01  8.28D-01
 E= -721.646915296758     Delta-E=       -0.000000001228 Rises=F Damp=F
 DIIS: error= 3.52D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.646915296758     IErMin= 9 ErrMin= 3.52D-07
 ErrMax= 3.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04-0.563D-03-0.477D-03-0.701D-03 0.515D-02 0.865D-02
 Coeff-Com:  0.677D-01 0.277D+00 0.644D+00
 Coeff:      0.168D-04-0.563D-03-0.477D-03-0.701D-03 0.515D-02 0.865D-02
 Coeff:      0.677D-01 0.277D+00 0.644D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=3.98D-06 DE=-1.23D-09 OVMax= 2.48D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.40D-08    CP:  1.01D+00  1.05D+00  6.30D-01  8.94D-01  9.61D-01
                    CP:  6.74D-01  7.04D-01  8.33D-01  7.27D-01
 E= -721.646915296894     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 6.87D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.646915296894     IErMin=10 ErrMin= 6.87D-08
 ErrMax= 6.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 1.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-05-0.861D-04-0.845D-04-0.370D-03-0.113D-02-0.180D-02
 Coeff-Com:  0.916D-02 0.628D-01 0.230D+00 0.702D+00
 Coeff:      0.450D-05-0.861D-04-0.845D-04-0.370D-03-0.113D-02-0.180D-02
 Coeff:      0.916D-02 0.628D-01 0.230D+00 0.702D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=5.41D-07 DE=-1.36D-10 OVMax= 4.63D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.01D+00  1.05D+00  6.30D-01  8.94D-01  9.61D-01
                    CP:  6.74D-01  7.03D-01  8.42D-01  7.42D-01  8.43D-01
 E= -721.646915296865     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -721.646915296894     IErMin=11 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 3.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-05-0.509D-05-0.929D-05-0.126D-03-0.752D-03-0.127D-02
 Coeff-Com: -0.637D-04 0.944D-02 0.607D-01 0.297D+00 0.635D+00
 Coeff:      0.100D-05-0.509D-05-0.929D-05-0.126D-03-0.752D-03-0.127D-02
 Coeff:     -0.637D-04 0.944D-02 0.607D-01 0.297D+00 0.635D+00
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=5.75D-09 MaxDP=3.24D-07 DE= 2.91D-11 OVMax= 1.15D-07

 SCF Done:  E(RB3LYP) =  -721.646915297     A.U. after   11 cycles
            NFock= 11  Conv=0.57D-08     -V/T= 2.0059
 KE= 7.174077245770D+02 PE=-2.453770512918D+03 EE= 6.386044306833D+02
 Leave Link  502 at Thu Aug 12 20:32:42 2021, MaxMem=  5368709120 cpu:             287.8 elap:              36.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.26207227D+02

 Leave Link  801 at Thu Aug 12 20:32:43 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.77D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 3.16D-01 1.94D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 5.51D-02 3.04D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.76D-03 1.11D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 8.32D-05 1.87D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 9.80D-07 1.68D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 1.82D-08 2.31D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.33D-10 2.08D-06.
      9 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 1.39D-12 1.54D-07.
      1 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 6.81D-15 1.19D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.97D-14
 Solved reduced A of dimension    98 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.928634D+02
      2  0.712654D+00  0.762696D+02
      3 -0.759538D+00  0.234583D+01  0.633980D+02
 Isotropic polarizability for W=    0.088559       77.51 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.101027D+03 -0.169511D+02  0.164777D+02
      2  -0.588161D+02  0.121959D+02 -0.149467D+02
      3  -0.422111D+02  0.475524D+01 -0.153096D+01
      4  -0.205592D+02  0.174611D+02 -0.170122D+02
      5   0.193386D+02 -0.177552D+02  0.508127D+02
      6  -0.572731D+01 -0.737567D+01  0.262973D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.292971D+01 -0.251908D+00 -0.106537D+01
      2   0.832157D+01 -0.646744D+01  0.283166D+02
      3   0.869766D+01 -0.175253D+02  0.476321D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.743007D+00  0.757105D+01  0.212551D+01
      2  -0.286095D+01 -0.112849D+02  0.930238D+02
      3  -0.360807D+01 -0.762771D+02  0.120279D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.103787D+01 -0.142865D+01 -0.209339D+01
      2  -0.142865D+01  0.102524D+01 -0.604497D+00
      3  -0.209339D+01 -0.604497D+00  0.123811D+01
 OR G Eigenvalues:    -2.8876     1.5863     2.5267  Iso=    -0.4085
 Eigenvectors:
   (1)   0.807061   0.366233   0.463169
   (2)  -0.201037   0.907976  -0.367645
   (3)  -0.555191   0.203598   0.806419
 w=    0.088559 a.u., Optical Rotation Beta=     -0.4085 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -170.97 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 5.14D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.23D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 3.58D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 5.08D-02 4.12D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 5.43D-04 3.66D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 3.67D-06 3.03D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 1.97D-08 1.56D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 4.48D-11 7.16D-07.
     27 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 6.99D-14 2.65D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.89D-15
 Solved reduced A of dimension   207 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.05D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.05D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.05D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928634D+02  0.712654D+00 -0.759538D+00
      2   0.712654D+00  0.762696D+02  0.234583D+01
      3  -0.759538D+00  0.234583D+01  0.633980D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.292971D+01 -0.251908D+00 -0.106537D+01
      2   0.832157D+01 -0.646744D+01  0.283166D+02
      3   0.869766D+01 -0.175253D+02  0.476321D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.101027D+03 -0.169511D+02  0.164777D+02
      2  -0.588161D+02  0.121959D+02 -0.149467D+02
      3  -0.422111D+02  0.475524D+01 -0.153096D+01
      4  -0.205592D+02  0.174611D+02 -0.170122D+02
      5   0.193386D+02 -0.177552D+02  0.508127D+02
      6  -0.572731D+01 -0.737567D+01  0.262973D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.128147D+02 -0.199174D+01  0.178269D+01 -0.420867D+01  0.242093D+01
      2  -0.199174D+01 -0.502861D+00 -0.570521D+00  0.242093D+01  0.381781D+01
      3   0.178269D+01 -0.570521D+00 -0.213168D+00  0.276972D+00  0.123048D-01
                 6             7             8             9            10 
      1   0.276972D+00  0.350260D+01  0.797486D+00  0.118985D+01  0.137614D+02
      2   0.123048D-01  0.797486D+00  0.148083D+01 -0.743866D+00  0.254498D+01
      3  -0.186418D+01  0.118985D+01 -0.743866D+00 -0.475321D+01 -0.449142D+01
                11            12            13            14            15 
      1   0.254498D+01 -0.449142D+01  0.435970D+01  0.276940D+01  0.621807D+00
      2   0.205677D+01  0.697740D+00  0.276940D+01 -0.231441D+00 -0.883323D+00
      3   0.697740D+00 -0.563406D+00  0.621807D+00 -0.883323D+00  0.232038D+01
                16            17            18            19            20 
      1  -0.730123D+01  0.879578D+00  0.837925D+00  0.384960D+01  0.143615D+01
      2   0.879578D+00 -0.193218D+01  0.197336D+01  0.143615D+01 -0.687961D+00
      3   0.837925D+00  0.197336D+01 -0.676565D+01 -0.103152D+01 -0.299742D-01
                21            22            23            24            25 
      1  -0.103152D+01  0.453184D+01 -0.425064D+00  0.546981D+00 -0.364486D+01
      2  -0.299742D-01 -0.425064D+00 -0.199597D+01  0.611069D+00 -0.290174D+00
      3  -0.890716D+00  0.546981D+00  0.611069D+00  0.199310D+01 -0.109775D+01
                26            27            28            29            30 
      1  -0.290174D+00 -0.109775D+01 -0.549000D+01  0.230594D+00 -0.247832D+00
      2  -0.397005D+00  0.247515D+01  0.230594D+00 -0.169340D+01 -0.835662D-02
      3   0.247515D+01  0.537443D+01 -0.247832D+00 -0.835662D-02  0.988467D+00
                31            32            33            34            35 
      1  -0.139785D+01 -0.396385D+00 -0.764657D+00 -0.584441D+00 -0.547964D+00
      2  -0.396385D+00  0.215255D+01  0.131490D+01 -0.547964D+00  0.313981D+01
      3  -0.764657D+00  0.131490D+01 -0.181214D+01  0.109859D+01 -0.204208D+01
                36            37            38            39            40 
      1   0.109859D+01 -0.275532D+01 -0.649590D+00  0.692202D+00  0.573964D+00
      2  -0.204208D+01 -0.649590D+00  0.145880D+01  0.144023D+01  0.338012D+01
      3   0.217880D+01  0.692202D+00  0.144023D+01  0.167080D+00  0.141320D+01
                41            42            43            44            45 
      1   0.338012D+01  0.141320D+01  0.210538D+01  0.204545D+01  0.397264D+00
      2   0.516749D+01  0.893323D+00  0.204545D+01  0.130498D+01 -0.330752D+00
      3   0.893323D+00  0.208513D+00  0.397264D+00 -0.330752D+00 -0.630802D+00
                46            47            48            49            50 
      1  -0.412302D+01 -0.385845D+01 -0.143863D+01 -0.566613D+01 -0.417263D+01
      2  -0.385845D+01 -0.299352D+01 -0.992740D+00 -0.417263D+01 -0.113214D+02
      3  -0.143863D+01 -0.992740D+00 -0.980928D+00 -0.810645D+00 -0.183910D+01
                51            52            53            54            55 
      1  -0.810645D+00 -0.181569D+01 -0.931424D+00 -0.195197D+01 -0.673053D+01
      2  -0.183910D+01 -0.931424D+00 -0.141424D+01 -0.292392D+01  0.128499D+01
      3  -0.247962D+01 -0.195197D+01 -0.292392D+01 -0.222126D+01  0.234319D+01
                56            57            58            59            60 
      1   0.128499D+01  0.234319D+01 -0.186340D+01 -0.396236D+01  0.437344D+00
      2  -0.280835D+01 -0.574395D+00 -0.396236D+01 -0.799339D+00  0.511638D+00
      3  -0.574395D+00 -0.135289D+01  0.437344D+00  0.511638D+00  0.277794D-01
                61            62            63            64            65 
      1   0.165909D+01 -0.100410D+01 -0.183257D+01  0.597395D+00 -0.649429D+00
      2  -0.100410D+01 -0.378747D-02  0.123049D+01 -0.649429D+00  0.340347D+00
      3  -0.183257D+01  0.123049D+01  0.260114D+01 -0.822246D+00  0.216935D-01
                66            67            68            69            70 
      1  -0.822246D+00 -0.125018D+01  0.355650D+00 -0.207064D-01 -0.141090D+01
      2   0.216935D-01  0.355650D+00 -0.102129D+01 -0.144826D+01  0.863037D-01
      3   0.864805D+00 -0.207064D-01 -0.144826D+01 -0.167421D+01  0.810246D-01
                71            72            73            74            75 
      1   0.863037D-01  0.810246D-01  0.560537D+00  0.291197D+00  0.722315D+00
      2  -0.194638D+01 -0.159861D+01  0.291197D+00  0.656025D-01  0.124704D+00
      3  -0.159861D+01 -0.756745D+01  0.722315D+00  0.124704D+00 -0.762887D+00
                76            77            78            79            80 
      1   0.148020D+01 -0.546292D+00 -0.819302D-01  0.261658D+01 -0.969936D-01
      2  -0.546292D+00  0.357622D-01  0.824243D+00 -0.969936D-01  0.810977D+00
      3  -0.819302D-01  0.824243D+00  0.141929D+01 -0.138015D+01 -0.268827D+00
                81            82            83            84            85 
      1  -0.138015D+01 -0.533764D+00 -0.703818D+00 -0.210196D+00 -0.266321D+01
      2  -0.268827D+00 -0.703818D+00 -0.364033D+00  0.283001D+00 -0.176869D+01
      3   0.705303D+01 -0.210196D+00  0.283001D+00 -0.141942D+00  0.233631D+00
                86            87            88            89            90 
      1  -0.176869D+01  0.233631D+00 -0.146970D+01 -0.378546D-01 -0.427151D+00
      2  -0.672451D+01  0.676748D+00 -0.378546D-01 -0.448098D+00 -0.842026D+00
      3   0.676748D+00 -0.747117D+00 -0.427151D+00 -0.842026D+00  0.370767D+00
                91            92            93            94            95 
      1   0.240288D+01  0.179950D+01 -0.858954D+00  0.461039D+01  0.364731D+00
      2   0.179950D+01  0.124685D+01 -0.210953D-01  0.364731D+00  0.448201D+01
      3  -0.858954D+00 -0.210953D-01  0.242505D+00 -0.124061D+01  0.957255D+00
                96            97            98            99           100 
      1  -0.124061D+01  0.105390D+00 -0.249175D+00 -0.504602D+00  0.669325D+01
      2   0.957255D+00 -0.249175D+00  0.885804D+00  0.832185D+00  0.470946D+00
      3   0.150218D+01 -0.504602D+00  0.832185D+00  0.142241D+01  0.103681D+01
               101           102           103           104           105 
      1   0.470946D+00  0.103681D+01  0.150340D+01  0.174110D+01 -0.240037D-01
      2   0.384404D+01 -0.196809D+00  0.174110D+01  0.252106D+01  0.147712D+00
      3  -0.196809D+00  0.727343D+00 -0.240037D-01  0.147712D+00  0.743349D+00
               106           107           108           109           110 
      1   0.217204D+01 -0.102510D+00  0.240207D+00 -0.737670D+00  0.904315D+00
      2  -0.102510D+00  0.912056D+00  0.782372D+00  0.904315D+00 -0.902999D+00
      3   0.240207D+00  0.782372D+00  0.402378D+00 -0.538732D+00  0.416703D+00
               111           112           113           114           115 
      1  -0.538732D+00  0.855118D+00 -0.659471D+00  0.347120D+00 -0.101928D+01
      2   0.416703D+00 -0.659471D+00  0.417313D+01 -0.236874D+01  0.834962D+00
      3  -0.126563D+01  0.347120D+00 -0.236874D+01  0.246658D+01 -0.109892D+01
               116           117           118           119           120 
      1   0.834962D+00 -0.109892D+01  0.532002D+01 -0.110966D+01  0.306234D+01
      2  -0.385474D+01  0.339645D+01 -0.110966D+01  0.940718D+00 -0.590181D+00
      3   0.339645D+01 -0.389882D+01  0.306234D+01 -0.590181D+00  0.318137D+01
               121           122           123           124           125 
      1  -0.865191D+00  0.898957D+00 -0.934501D+00  0.508503D+01 -0.138358D+01
      2   0.898957D+00 -0.255840D+00  0.590234D+00 -0.138358D+01  0.146197D+01
      3  -0.934501D+00  0.590234D+00 -0.210390D+01  0.444826D+01 -0.193992D+01
               126 
      1   0.444826D+01
      2  -0.193992D+01
      3   0.643424D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.912530D+00 -0.567252D+00 -0.515474D+00  0.301724D+01  0.402074D+01
      2   0.506597D+01 -0.123180D+01 -0.652674D+00  0.544578D+00 -0.200158D+01
      3   0.595173D+01  0.547737D+01 -0.216554D+00  0.108721D+02 -0.479469D+01
                 6             7             8             9            10 
      1  -0.478067D+01  0.301869D+01  0.204385D+01 -0.420179D+01 -0.136437D+00
      2  -0.153103D+01 -0.102664D+02 -0.185384D+01 -0.303223D+01 -0.153718D+02
      3  -0.111676D+01 -0.205032D+01 -0.720562D+00 -0.669370D+00 -0.129804D+02
                11            12            13            14            15 
      1   0.993511D+00  0.986438D+00 -0.222259D+00  0.152077D+01 -0.844402D+01
      2   0.134814D+01  0.254038D+01  0.233091D+00 -0.157897D+01  0.639433D+01
      3  -0.861500D+01  0.184097D+00  0.128164D+02 -0.206068D+01  0.227274D+01
                16            17            18            19            20 
      1  -0.113136D+00  0.775379D+01 -0.276435D+01 -0.140516D+01 -0.155583D-01
      2  -0.151217D+02  0.635391D+01 -0.203544D+02  0.605303D+01  0.471905D+00
      3   0.463255D+00  0.592331D+01 -0.587180D+01  0.375273D+01 -0.713615D+01
                21            22            23            24            25 
      1  -0.854111D-01 -0.340565D+01  0.104336D+01  0.115719D+01 -0.821583D+00
      2   0.478922D+01  0.165902D+01 -0.276534D+00  0.126345D+01 -0.590000D+01
      3   0.752216D+00 -0.483657D+00 -0.192813D+01  0.291863D+01  0.783549D+00
                26            27            28            29            30 
      1   0.382498D+01  0.701437D-01  0.177151D+01  0.733535D+00 -0.114575D+01
      2  -0.147365D+01 -0.363511D+01  0.108060D+00  0.231229D-01  0.341142D+01
      3   0.211079D+01  0.610438D+00 -0.188487D+02 -0.478212D+01 -0.268177D+01
                31            32            33            34            35 
      1   0.184544D+01 -0.615574D+01 -0.155399D+01 -0.258740D+01  0.914919D+01
      2   0.721258D+00 -0.799695D+00 -0.331266D+00 -0.334105D+01  0.339954D+00
      3   0.842838D+00  0.193636D+01 -0.112031D+01 -0.462232D+01  0.157580D+01
                36            37            38            39            40 
      1  -0.616384D+01 -0.624466D+00  0.127936D+01  0.294281D+01  0.208594D+01
      2  -0.132619D+01 -0.937395D+01 -0.757276D+00 -0.523171D+01  0.439315D+01
      3   0.168062D+01 -0.101256D+02  0.352880D+01  0.993704D+00  0.583922D+01
                41            42            43            44            45 
      1  -0.633138D+01  0.581126D+01 -0.122028D+00  0.609297D+01  0.652870D+01
      2  -0.108541D+01 -0.419148D+01 -0.167140D+02 -0.993213D+00  0.592426D+01
      3   0.142602D+02 -0.845756D+00 -0.200702D+01 -0.270622D+01  0.473155D+00
                46            47            48            49            50 
      1   0.133201D+00  0.105275D+01 -0.427277D+01  0.365981D+00  0.319501D+01
      2   0.187490D+01  0.107335D+01  0.664433D+01 -0.539590D+01  0.248726D+01
      3   0.160443D+00 -0.837869D+01 -0.167101D+01  0.572473D+01 -0.219758D+02
                51            52            53            54            55 
      1  -0.993907D+01 -0.151840D+00  0.205083D+01 -0.267279D+01 -0.217476D+01
      2   0.687073D+01  0.297788D+01  0.551427D+01  0.301157D+01  0.222728D+01
      3  -0.260409D+01  0.173899D+00 -0.153341D+01 -0.569523D+01 -0.550277D+01
                56            57            58            59            60 
      1  -0.468247D+01  0.227567D+01 -0.498595D+01 -0.261647D+01 -0.243983D+01
      2   0.332269D+01  0.813027D+01  0.111241D+01  0.102011D+01 -0.992621D-02
      3  -0.163744D+02 -0.448872D+00 -0.138839D+02 -0.738700D+01  0.286451D+01
                61            62            63            64            65 
      1   0.106758D+01  0.286075D+01 -0.184658D+01  0.127321D+00 -0.575084D+00
      2   0.531665D+01 -0.189134D+01 -0.766435D+01  0.138797D+01 -0.307738D+00
      3   0.121178D+01  0.200425D+01  0.238949D+01 -0.337113D+00  0.557615D+00
                66            67            68            69            70 
      1   0.872855D-01  0.438606D+00  0.941191D+00 -0.347594D+00  0.364678D+00
      2   0.452115D-01 -0.113300D+01  0.996056D+00  0.334733D+00 -0.318439D+01
      3  -0.573626D+00  0.257527D+01 -0.317565D+00 -0.807405D+00  0.139347D+01
                71            72            73            74            75 
      1   0.307531D+01 -0.817487D+00  0.147520D+01 -0.104756D+01 -0.617646D+00
      2   0.596369D+00  0.222383D+01  0.186776D+01  0.414441D+00  0.893160D+00
      3  -0.654439D+00 -0.602936D+00  0.399231D+00 -0.265990D+01 -0.845357D+00
                76            77            78            79            80 
      1  -0.974435D+00  0.584783D+00  0.837258D+00 -0.145272D+01  0.225466D+01
      2  -0.995412D+00  0.101616D+01  0.113028D+01 -0.434295D+01  0.233472D+00
      3  -0.460543D+00 -0.173839D+00 -0.507379D+00 -0.274486D+01  0.990935D-01
                81            82            83            84            85 
      1   0.514878D+01 -0.122085D+01 -0.636582D+00 -0.757599D+00 -0.159550D+01
      2   0.446444D+01  0.531666D+00  0.693558D+00  0.135079D+01  0.165464D+01
      3   0.215841D+01  0.314635D+01 -0.191688D+01  0.788847D-02  0.502899D+01
                86            87            88            89            90 
      1  -0.349803D+01 -0.192598D+01 -0.101291D+01 -0.283316D+00  0.199821D+00
      2   0.171218D+01 -0.432215D+00 -0.425610D+00 -0.314889D+00 -0.139980D+00
      3   0.501258D+01  0.254047D+00  0.142359D+01  0.690826D+00  0.132021D+01
                91            92            93            94            95 
      1   0.350052D+01  0.390500D+01 -0.807174D-01  0.498838D+01  0.397434D+01
      2  -0.285445D+01 -0.239816D+01 -0.192422D+01 -0.861636D+00 -0.374911D+01
      3   0.935552D+01  0.982066D+01 -0.118458D+01  0.130250D+02  0.148931D+02
                96            97            98            99           100 
      1  -0.197205D+01  0.426821D+00  0.972534D+00 -0.136101D+01 -0.294684D+01
      2  -0.314680D+01 -0.185105D+01 -0.232966D+01 -0.759848D+00 -0.793626D+00
      3  -0.285570D+00 -0.101283D+01  0.707034D+00  0.791023D+00  0.239534D+02
               101           102           103           104           105 
      1  -0.612519D+00 -0.271173D+01 -0.426002D+00 -0.106901D+01 -0.126597D+01
      2   0.391706D+00  0.481151D+00  0.744179D-02  0.475521D+00  0.120103D+01
      3  -0.331515D+01  0.340842D+01  0.343317D+01  0.120363D+01 -0.521783D+00
               106           107           108           109           110 
      1  -0.477533D+00 -0.572329D+00 -0.106129D+01  0.450880D+00 -0.106834D+01
      2  -0.207710D+01  0.148226D+01  0.257314D+00  0.147258D+00 -0.400989D+00
      3   0.692446D+01 -0.117642D+01 -0.453807D+00 -0.115656D+01  0.643552D+00
               111           112           113           114           115 
      1   0.290029D+01 -0.450992D+00  0.382647D+01 -0.551377D+01  0.172519D+01
      2   0.571971D+00  0.416174D+00  0.479570D+00 -0.783022D+00 -0.147847D+01
      3   0.172335D+00  0.292878D+01  0.561128D+00 -0.380989D+00 -0.245024D+01
               116           117           118           119           120 
      1  -0.477969D+01  0.797569D+01  0.137358D+00  0.124122D+01  0.994614D+00
      2  -0.859325D+00  0.129666D+01  0.875025D+01 -0.146990D+01  0.106498D+02
      3   0.140699D+00 -0.712137D+00  0.187486D+01 -0.498495D+01  0.930464D+00
               121           122           123           124           125 
      1  -0.301147D+00 -0.609094D+00 -0.132182D+01  0.493110D+00  0.369177D+01
      2  -0.235582D+01  0.130444D+01 -0.676880D+01  0.997450D+01 -0.516150D+01
      3  -0.182469D+01  0.112781D+01 -0.498625D+00  0.251360D+01 -0.646076D+01
               126 
      1   0.213866D+01
      2   0.201128D+02
      3   0.458194D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.534824D+02 -0.397304D+01  0.393234D+01 -0.804165D+01  0.159296D+02
      2   0.274141D+02  0.179356D+01 -0.292765D+01  0.191911D+01 -0.156541D+02
      3   0.260683D+02  0.217947D+01 -0.100469D+01  0.612254D+01 -0.275468D+00
      4   0.652167D+00 -0.116425D+02 -0.230607D+01  0.127150D+02  0.246630D+01
      5   0.755610D+01 -0.209947D+01 -0.858293D+01  0.278110D+01  0.554563D-01
      6  -0.196018D+01  0.742065D+00 -0.757666D+00  0.140300D+01  0.663115D+00
                 6             7             8             9            10 
      1   0.596767D+01  0.547333D+01  0.450985D+01  0.898494D+01  0.842833D+02
      2  -0.240178D+00 -0.617947D+01 -0.114951D+01  0.271453D+01 -0.391339D+02
      3  -0.572749D+01  0.706142D+00 -0.336034D+01 -0.116995D+02 -0.451495D+02
      4  -0.706815D+00  0.118377D+01  0.289497D+01 -0.171978D+01  0.487149D+01
      5  -0.293628D+01  0.347579D+01  0.716420D-02 -0.409342D+01 -0.282698D+02
      6   0.419635D+01 -0.883329D+00  0.212668D+01  0.101588D+01  0.422768D+01
                11            12            13            14            15 
      1   0.110582D+02 -0.242936D+02  0.204444D+02 -0.297017D+01 -0.132117D+01
      2  -0.854670D+01  0.131020D+02 -0.167566D+02  0.194811D+02  0.780858D+00
      3  -0.251151D+01  0.111916D+02 -0.368786D+01 -0.165109D+02  0.540314D+00
      4   0.259489D+02  0.559862D+01  0.295029D+02 -0.680788D+01 -0.425311D+01
      5   0.523112D+01  0.603354D+01  0.437134D+01 -0.363325D+01  0.128950D+02
      6  -0.341144D+00  0.178861D+01 -0.427960D+00  0.422816D+01  0.119888D+02
                16            17            18            19            20 
      1  -0.296945D+02 -0.565602D+00 -0.890565D+01  0.360016D+01 -0.242779D+01
      2   0.194247D+02 -0.217222D+01 -0.387236D+01 -0.401391D+00  0.134708D+00
      3   0.102698D+02  0.273782D+01  0.127780D+02 -0.319877D+01  0.229308D+01
      4   0.840087D+01 -0.902982D+01  0.105302D+02 -0.231874D+01  0.624161D+01
      5   0.114773D+02  0.111197D+02 -0.397129D+02  0.354316D+01  0.163931D+01
      6   0.142609D+01  0.149721D+02  0.977032D+01 -0.721345D+00 -0.161850D+01
                21            22            23            24            25 
      1   0.558914D+00  0.298664D+01  0.435540D+01  0.362001D+01 -0.628959D+01
      2  -0.152896D+01 -0.273635D+01 -0.388717D+01  0.310447D+01  0.225746D+01
      3   0.970046D+00 -0.250289D+00 -0.468232D+00 -0.672448D+01  0.403213D+01
      4   0.236296D+01 -0.708256D+01  0.664495D+01  0.143356D+01  0.418564D+01
      5   0.421104D+01  0.140823D+01  0.128049D+01  0.155088D+01 -0.460156D+00
      6   0.225447D+00  0.236120D+01 -0.999354D-01 -0.782231D+01  0.839500D+00
                26            27            28            29            30 
      1   0.556975D+01  0.614107D+01  0.442341D+01  0.534491D+01 -0.196886D+01
      2   0.399524D+00  0.991064D+01 -0.501987D+01 -0.752077D+01  0.128974D+01
      3  -0.596927D+01 -0.160517D+02  0.596463D+00  0.217586D+01  0.679119D+00
      4  -0.366904D+01 -0.286745D+00 -0.700503D+01 -0.354531D+01 -0.137714D+00
      5  -0.123845D+01 -0.123504D+01 -0.187419D+01  0.850973D+00  0.494911D+01
      6   0.142403D+01 -0.387451D+01 -0.153326D+01 -0.103407D+01  0.358250D+01
                31            32            33            34            35 
      1  -0.153744D+01 -0.106293D+02 -0.679141D+01  0.779744D-01 -0.897380D+01
      2  -0.106133D+01  0.185455D+02  0.589350D+01  0.384306D+00  0.101727D+02
      3   0.259878D+01 -0.791625D+01  0.897909D+00 -0.462281D+00 -0.119893D+01
      4   0.235523D+01 -0.589801D+01 -0.344577D+01 -0.579714D+00 -0.320775D+01
      5   0.114659D+01 -0.212254D+01  0.575207D+00  0.238378D+01  0.917583D+00
      6  -0.531535D+01  0.101483D+02 -0.725317D+00  0.471778D+01 -0.840294D+01
                36            37            38            39            40 
      1   0.485013D+01 -0.445136D+01  0.103716D+02  0.378141D+00 -0.805200D+01
      2  -0.812365D+01 -0.353388D+00 -0.113574D+02 -0.421404D+01  0.157911D+01
      3   0.327352D+01  0.480475D+01  0.985825D+00  0.383590D+01  0.647289D+01
      4   0.294786D+01 -0.134092D+01 -0.192757D+02 -0.717730D+01 -0.276847D+02
      5  -0.272053D+01 -0.244697D+01 -0.862332D+01 -0.107336D+02 -0.149514D+02
      6   0.129394D+02 -0.109830D+01 -0.141767D+00 -0.307780D+01 -0.135019D+01
                41            42            43            44            45 
      1  -0.337072D+00 -0.105215D+01  0.429232D+01 -0.677113D+01 -0.431933D+01
      2  -0.131808D+02  0.637800D+01 -0.462574D+01 -0.669654D+00 -0.174345D+01
      3   0.135179D+02 -0.532584D+01  0.333422D+00  0.744078D+01  0.606278D+01
      4  -0.280027D+02 -0.456971D+01 -0.163252D+02  0.205611D+01 -0.149829D+01
      5  -0.526702D+01 -0.808130D+01 -0.313313D+01 -0.880422D+00  0.589331D+01
      6  -0.540429D+01 -0.929768D+01 -0.152662D+01  0.311005D+01 -0.546256D+01
                46            47            48            49            50 
      1   0.230325D+02  0.895808D+01  0.323649D+01  0.134797D+02 -0.123111D+02
      2  -0.746757D+01  0.240568D+01 -0.245497D+01  0.845294D+00  0.348106D+02
      3  -0.155649D+02 -0.113638D+02 -0.781527D+00 -0.143250D+02 -0.224995D+02
      4   0.257963D+02  0.277171D+02  0.650352D+01  0.342290D+02  0.547130D+02
      5   0.937743D+01  0.695964D+01  0.131186D+02  0.741785D+01  0.103915D+02
      6   0.283635D+01  0.210915D+01  0.576191D+01  0.445949D+01  0.642091D+01
                51            52            53            54            55 
      1  -0.277446D+01  0.322990D+01 -0.106964D+01 -0.183422D+01  0.430463D+02
      2   0.652650D+00 -0.145400D+01  0.151928D+01 -0.753985D+00 -0.259978D+02
      3   0.212181D+01 -0.177590D+01 -0.449633D+00  0.258821D+01 -0.170485D+02
      4   0.896719D+01  0.717014D+01  0.610574D+01  0.141699D+02 -0.185272D+02
      5   0.151999D+02  0.147163D+02  0.141197D+02  0.107758D+02 -0.140534D+02
      6   0.148222D+02  0.660028D+01  0.123386D+02  0.657808D+01  0.255497D+01
                56            57            58            59            60 
      1  -0.559402D+01 -0.715013D+01  0.714932D+01  0.119275D+02 -0.265149D+01
      2   0.340090D+00  0.880225D+01 -0.786904D+01 -0.372200D+01  0.365515D+00
      3   0.525393D+01 -0.165212D+01  0.719729D+00 -0.820547D+01  0.228598D+01
      4   0.211844D+02  0.579207D+01  0.199731D+02 -0.582701D+01 -0.232933D+01
      5   0.513880D+01  0.173217D+02  0.992315D+00 -0.411790D+01 -0.118907D+01
      6  -0.176546D+01 -0.387958D+01 -0.509663D+00  0.181999D+01  0.698846D+01
                61            62            63            64            65 
      1  -0.349556D+01  0.227033D+01  0.316891D+01 -0.880270D-01  0.201189D+00
      2   0.452886D+01 -0.178091D+01 -0.110231D+02 -0.349157D+01  0.703295D+00
      3  -0.103331D+01 -0.489423D+00  0.785416D+01  0.357959D+01 -0.904484D+00
      4   0.731621D+01 -0.548213D+01 -0.700848D+01 -0.308758D+00  0.565143D+00
      5   0.167638D+02 -0.657961D+01 -0.173753D+02 -0.793668D+00  0.969077D+00
      6  -0.198555D+01  0.552512D+01  0.355003D+01  0.113111D+01 -0.343445D+00
                66            67            68            69            70 
      1   0.124347D+01  0.241688D+00 -0.422011D+01 -0.371022D+01  0.134463D+01
      2   0.843625D+00  0.977392D+00 -0.696940D+00 -0.210247D+01  0.790627D+00
      3  -0.208709D+01 -0.121908D+01  0.491705D+01  0.581269D+01 -0.213525D+01
      4   0.443434D+00  0.267881D+01 -0.615380D+00 -0.169811D-01  0.932639D+00
      5   0.464144D+01  0.112488D+01 -0.766235D-01 -0.432570D+00  0.413437D+01
      6  -0.158442D+00 -0.651590D+00  0.374365D+01  0.764342D+01 -0.634042D+00
                71            72            73            74            75 
      1  -0.256758D+01 -0.188592D+02  0.472569D+01 -0.278608D-01  0.261669D+01
      2  -0.409464D+01 -0.141136D+02 -0.526117D+01  0.161047D+00  0.116679D+01
      3   0.666222D+01  0.329728D+02  0.535478D+00 -0.133186D+00 -0.378348D+01
      4   0.970635D+00  0.327610D+00 -0.873214D+00  0.257264D+01 -0.123643D+00
      5   0.477887D+00  0.696891D+00 -0.254428D+01  0.670495D+00  0.615965D+01
      6   0.499058D+01  0.560560D+01  0.485759D+00 -0.578574D+00  0.412920D+00
                76            77            78            79            80 
      1   0.423616D+01 -0.397672D+01 -0.236937D+01  0.949148D+01  0.112692D+01
      2  -0.113861D+01  0.123333D+01 -0.198279D+01 -0.797287D+00 -0.130651D+01
      3  -0.309755D+01  0.274339D+01  0.435215D+01 -0.869419D+01  0.179586D+00
      4  -0.299370D+00  0.670161D+00  0.944897D+00 -0.187770D+01  0.266063D+00
      5   0.565849D+00  0.470426D+00  0.136381D+01  0.231064D+01 -0.944235D+00
      6  -0.799621D+00  0.215097D+00  0.360482D+01  0.113458D+01  0.343135D+01
                81            82            83            84            85 
      1  -0.225456D+02  0.909225D+00 -0.240914D+01  0.176232D+00 -0.104137D+02
      2  -0.838092D+01  0.233403D+01  0.328857D+01  0.186222D-01  0.983387D+01
      3   0.309265D+02 -0.324326D+01 -0.879430D+00 -0.194855D+00  0.579802D+00
      4   0.514173D+00  0.185080D+01  0.693774D+01  0.342355D+00  0.196326D+01
      5   0.449324D+01 -0.179109D+00 -0.197274D+00  0.208342D+01 -0.661253D+00
      6  -0.459374D+01  0.197668D+00 -0.730229D+00  0.491219D+00 -0.180581D+01
                86            87            88            89            90 
      1  -0.222084D+02  0.318251D+01 -0.246126D+01 -0.251775D+00 -0.447954D+01
      2   0.293824D+02 -0.216428D+01  0.232395D+01  0.105627D+01  0.261621D+01
      3  -0.717400D+01 -0.101824D+01  0.137309D+00 -0.804493D+00  0.186334D+01
      4  -0.374353D+01  0.514591D+00  0.731599D-01 -0.127945D+01 -0.418083D+00
      5  -0.251138D+00 -0.427093D+00  0.694686D+00 -0.747851D+00 -0.187163D+00
      6  -0.540601D+01  0.391729D+01  0.151125D+01  0.453784D+01 -0.958799D+00
                91            92            93            94            95 
      1  -0.134237D+02 -0.600318D+01  0.173273D+01 -0.147586D+02 -0.890841D+01
      2   0.106349D+02  0.282068D+01 -0.284258D+01  0.817734D+01  0.101516D+02
      3   0.278877D+01  0.318251D+01  0.110985D+01  0.658129D+01 -0.124319D+01
      4  -0.214633D+01 -0.280423D+01 -0.128604D+01  0.512957D+01 -0.159182D+02
      5   0.377604D+01 -0.125187D+00 -0.379469D+01  0.536604D+01 -0.326684D+01
      6  -0.178003D+01 -0.154554D+00 -0.600717D+00 -0.334262D+01  0.464556D+01
                96            97            98            99           100 
      1   0.836389D+00  0.139866D+01 -0.227134D+01 -0.271115D+01  0.529595D+01
      2  -0.716261D+00 -0.801844D+00  0.150775D+01  0.629816D+00  0.118292D+01
      3  -0.120128D+00 -0.596820D+00  0.763588D+00  0.208133D+01 -0.647887D+01
      4  -0.525675D+01  0.486732D+00 -0.254989D+01 -0.280216D+01  0.113687D+02
      5  -0.629008D+01  0.225543D+01 -0.269224D+01 -0.260566D+01 -0.461162D+00
      6   0.376910D+01 -0.102191D+01  0.374669D+01  0.407341D+01  0.274697D+01
               101           102           103           104           105 
      1  -0.107345D+02  0.204995D+01 -0.401874D+01 -0.355436D+01 -0.189670D+00
      2   0.145845D+02 -0.873963D-01  0.693421D+01  0.787935D+01  0.676763D+00
      3  -0.384999D+01 -0.196255D+01 -0.291547D+01 -0.432500D+01 -0.487093D+00
      4   0.891041D+01  0.148540D+01  0.798363D+01  0.906745D+01  0.121003D+01
      5  -0.226019D+00 -0.359350D+00 -0.821763D+00  0.545364D+00  0.164683D+01
      6  -0.100069D+01  0.406756D+01  0.506051D-01  0.861921D-01  0.273503D+01
               106           107           108           109           110 
      1   0.314320D+00 -0.223880D+01 -0.177284D+01 -0.152941D+01  0.189513D+01
      2   0.245985D+00  0.224975D+01  0.108360D+01  0.210847D+01 -0.228528D+01
      3  -0.560305D+00 -0.109444D-01  0.689240D+00 -0.579059D+00  0.390152D+00
      4   0.296256D+01  0.178742D+01  0.225756D+01 -0.235884D+01  0.551435D+01
      5   0.184048D+01  0.177424D+01  0.624432D-01  0.141032D+01 -0.284923D+01
      6   0.889446D+00  0.416611D+01  0.152936D+01 -0.341240D+01  0.367131D+01
               111           112           113           114           115 
      1  -0.150047D+01  0.184311D+01 -0.144546D+02  0.900469D+01 -0.284508D+01
      2   0.858981D+00 -0.222447D+01  0.171580D+02 -0.942259D+01  0.145615D+01
      3   0.641491D+00  0.381368D+00 -0.270334D+01  0.417896D+00  0.138894D+01
      4  -0.373631D+01  0.433482D+01 -0.299958D+01  0.202738D+01 -0.336744D+01
      5   0.372580D+01 -0.105074D+01  0.152878D+01 -0.121798D+01  0.330517D+01
      6  -0.526173D+01  0.243139D+01 -0.162091D+02  0.145080D+02 -0.505005D+01
               116           117           118           119           120 
      1   0.139775D+02 -0.140057D+02  0.274762D+02 -0.570944D+01  0.179753D+02
      2  -0.118035D+02  0.746714D+01 -0.184567D+02  0.300301D+01 -0.115200D+02
      3  -0.217405D+01  0.653856D+01 -0.901946D+01  0.270643D+01 -0.645530D+01
      4   0.326653D+01 -0.412111D+01 -0.894776D+01  0.794501D+01 -0.541546D+01
      5  -0.236326D+01  0.326305D+01  0.242000D+02 -0.499309D+01  0.246241D+02
      6   0.194907D+02 -0.202721D+02 -0.367499D+01  0.118591D+01 -0.259422D+01
               121           122           123           124           125 
      1  -0.403399D+01  0.511298D+00 -0.331520D+01  0.196697D+02 -0.430860D+01
      2   0.247023D+01  0.191977D+00  0.190457D+01 -0.170473D+02  0.450774D+01
      3   0.156376D+01 -0.703274D+00  0.141063D+01 -0.262237D+01 -0.199142D+00
      4   0.706458D+01 -0.303698D+01  0.472127D+01 -0.105617D+02  0.787061D+01
      5  -0.768902D+01  0.446326D+01 -0.126573D+02  0.330990D+02 -0.122576D+02
      6   0.273757D+01 -0.250576D+01  0.706974D+01 -0.530478D+01  0.481261D+01
               126 
      1   0.140228D+02
      2  -0.186762D+02
      3   0.465336D+01
      4  -0.128927D+02
      5   0.419857D+02
      6  -0.755455D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:38:34 2021, MaxMem=  5368709120 cpu:            2803.0 elap:             351.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.87634 -19.18838 -19.13441 -14.35954 -10.32476
 Alpha  occ. eigenvalues --  -10.26077 -10.24591  -7.96619  -5.93561  -5.93213
 Alpha  occ. eigenvalues --   -5.92555  -1.10258  -1.02159  -0.92807  -0.81290
 Alpha  occ. eigenvalues --   -0.73480  -0.64211  -0.60944  -0.55116  -0.54263
 Alpha  occ. eigenvalues --   -0.50783  -0.46217  -0.45798  -0.44659  -0.43281
 Alpha  occ. eigenvalues --   -0.40316  -0.38683  -0.35746  -0.33096  -0.31658
 Alpha  occ. eigenvalues --   -0.27861  -0.26660
 Alpha virt. eigenvalues --   -0.02445  -0.01534   0.00646   0.01099   0.03092
 Alpha virt. eigenvalues --    0.03824   0.04981   0.06030   0.06645   0.07890
 Alpha virt. eigenvalues --    0.08463   0.09226   0.10975   0.11675   0.12284
 Alpha virt. eigenvalues --    0.12700   0.13268   0.15069   0.15831   0.16267
 Alpha virt. eigenvalues --    0.16491   0.17780   0.18136   0.19607   0.20745
 Alpha virt. eigenvalues --    0.21257   0.21440   0.23543   0.24050   0.24171
 Alpha virt. eigenvalues --    0.25035   0.26442   0.27814   0.30158   0.30532
 Alpha virt. eigenvalues --    0.31027   0.31647   0.32075   0.32809   0.33338
 Alpha virt. eigenvalues --    0.33907   0.34404   0.35068   0.35777   0.36222
 Alpha virt. eigenvalues --    0.37179   0.38023   0.38564   0.39656   0.41580
 Alpha virt. eigenvalues --    0.42252   0.42892   0.43499   0.44437   0.45225
 Alpha virt. eigenvalues --    0.46571   0.46866   0.47809   0.48277   0.48688
 Alpha virt. eigenvalues --    0.50167   0.50678   0.50774   0.52370   0.53915
 Alpha virt. eigenvalues --    0.54247   0.55373   0.56306   0.57194   0.58528
 Alpha virt. eigenvalues --    0.60536   0.60999   0.62763   0.62872   0.63829
 Alpha virt. eigenvalues --    0.67757   0.68857   0.70052   0.71177   0.73079
 Alpha virt. eigenvalues --    0.74263   0.76097   0.77139   0.77988   0.78370
 Alpha virt. eigenvalues --    0.81356   0.81722   0.84000   0.87258   0.87829
 Alpha virt. eigenvalues --    0.90746   0.92468   0.93493   0.95851   0.96374
 Alpha virt. eigenvalues --    0.98623   1.00441   1.01326   1.03049   1.05599
 Alpha virt. eigenvalues --    1.06007   1.06624   1.08608   1.10830   1.13764
 Alpha virt. eigenvalues --    1.15982   1.16642   1.20615   1.24313   1.25852
 Alpha virt. eigenvalues --    1.28711   1.32963   1.33179   1.36523   1.39190
 Alpha virt. eigenvalues --    1.46567   1.47801   1.51225   1.53709   1.58865
 Alpha virt. eigenvalues --    1.61841   1.62798   1.67287   1.67835   1.69226
 Alpha virt. eigenvalues --    1.71893   1.74285   1.76116   1.77405   1.80877
 Alpha virt. eigenvalues --    1.82563   1.83795   1.85611   1.89649   1.93478
 Alpha virt. eigenvalues --    1.95237   1.98197   2.00986   2.02321   2.04220
 Alpha virt. eigenvalues --    2.06799   2.08852   2.10689   2.13296   2.18430
 Alpha virt. eigenvalues --    2.19511   2.20227   2.23450   2.26584   2.28819
 Alpha virt. eigenvalues --    2.30626   2.33733   2.37421   2.41791   2.48205
 Alpha virt. eigenvalues --    2.50463   2.52628   2.61494   2.74614   2.82183
 Alpha virt. eigenvalues --    2.84965   2.87358   2.88032   2.94348   2.97089
 Alpha virt. eigenvalues --    3.01781   3.05224   3.08961   3.12403   3.16427
 Alpha virt. eigenvalues --    3.26359   3.36349   3.44619   3.55205   3.61008
 Alpha virt. eigenvalues --    3.82196   3.94284
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.479773   0.271617   0.426222  -0.021496  -0.028835  -0.008539
     2  S    0.271617  15.772635  -0.159517  -0.008565   0.040686  -0.000756
     3  C    0.426222  -0.159517   5.747390  -0.197664  -0.295142   0.053175
     4  N   -0.021496  -0.008565  -0.197664   7.472538  -0.035526   0.004736
     5  C   -0.028835   0.040686  -0.295142  -0.035526   5.565472   0.131323
     6  O   -0.008539  -0.000756   0.053175   0.004736   0.131323   8.284677
     7  O    0.000392  -0.005082  -0.016225  -0.015702   0.028958   0.047413
     8  H    0.029299  -0.014835   0.124372  -0.085373   0.002476  -0.009162
     9  H    0.286379  -0.051286   0.146577  -0.042167  -0.023682   0.001876
    10  H    0.266238  -0.006710  -0.008757   0.024397  -0.004796   0.001280
    11  H   -0.000272  -0.000291  -0.063185  -0.046098   0.126459  -0.023561
    12  H   -0.039790   0.014285   0.022135   0.012794   0.001079  -0.000940
    13  H    0.005490   0.001399   0.172464   0.111723   0.024207  -0.001428
    14  H    0.006494   0.356455  -0.001369  -0.000056   0.000208   0.000040
               7          8          9         10         11         12
     1  C    0.000392   0.029299   0.286379   0.266238  -0.000272  -0.039790
     2  S   -0.005082  -0.014835  -0.051286  -0.006710  -0.000291   0.014285
     3  C   -0.016225   0.124372   0.146577  -0.008757  -0.063185   0.022135
     4  N   -0.015702  -0.085373  -0.042167   0.024397  -0.046098   0.012794
     5  C    0.028958   0.002476  -0.023682  -0.004796   0.126459   0.001079
     6  O    0.047413  -0.009162   0.001876   0.001280  -0.023561  -0.000940
     7  O    8.086852  -0.006545   0.004993  -0.001915   0.218276   0.005187
     8  H   -0.006545   1.151814   0.029554   0.005445   0.026087   0.084709
     9  H    0.004993   0.029554   0.637397   0.013631   0.006921   0.014054
    10  H   -0.001915   0.005445   0.013631   0.777054   0.000808  -0.000289
    11  H    0.218276   0.026087   0.006921   0.000808   0.495494   0.014265
    12  H    0.005187   0.084709   0.014054  -0.000289   0.014265   0.889914
    13  H   -0.006347  -0.095911  -0.003040  -0.004565  -0.025010  -0.141422
    14  H   -0.000064  -0.000801  -0.008025  -0.008209   0.000042  -0.001067
              13         14
     1  C    0.005490   0.006494
     2  S    0.001399   0.356455
     3  C    0.172464  -0.001369
     4  N    0.111723  -0.000056
     5  C    0.024207   0.000208
     6  O   -0.001428   0.000040
     7  O   -0.006347  -0.000064
     8  H   -0.095911  -0.000801
     9  H   -0.003040  -0.008025
    10  H   -0.004565  -0.008209
    11  H   -0.025010   0.000042
    12  H   -0.141422  -0.001067
    13  H    0.914976   0.000134
    14  H    0.000134   0.430550
 Mulliken charges:
               1
     1  C    0.327030
     2  S   -0.210036
     3  C    0.049525
     4  N   -0.173540
     5  C    0.467113
     6  O   -0.480132
     7  O   -0.340191
     8  H   -0.241128
     9  H   -0.013180
    10  H   -0.053611
    11  H    0.270065
    12  H    0.125086
    13  H    0.047330
    14  H    0.225669
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.260238
     2  S    0.015633
     3  C   -0.191603
     4  N   -0.001124
     5  C    0.467113
     6  O   -0.480132
     7  O   -0.070126
 Electronic spatial extent (au):  <R**2>=           1110.0370
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.2394    Y=              2.8356    Z=              0.2850  Tot=              4.3145
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -60.7663   YY=            -50.8356   ZZ=            -47.1178
   XY=             -5.5666   XZ=              3.9211   YZ=             -4.1634
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.8597   YY=              2.0710   ZZ=              5.7888
   XY=             -5.5666   XZ=              3.9211   YZ=             -4.1634
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             19.4648  YYY=             15.4166  ZZZ=             -0.0075  XYY=              1.5773
  XXY=             10.5954  XXZ=              7.7934  XZZ=             -1.0683  YZZ=              3.3054
  YYZ=             -0.6876  XYZ=              0.1984
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1080.9763 YYYY=           -281.1141 ZZZZ=           -110.0147 XXXY=            -21.6230
 XXXZ=             36.5823 YYYX=            -12.6268 YYYZ=            -13.6171 ZZZX=              5.5031
 ZZZY=             -4.3815 XXYY=           -241.8277 XXZZ=           -187.7938 YYZZ=            -63.0446
 XXYZ=            -12.9411 YYXZ=             -2.7351 ZZXY=             -4.5650
 N-N= 3.761114423603D+02 E-N=-2.453770513439D+03  KE= 7.174077245770D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:38:35 2021, MaxMem=  5368709120 cpu:               1.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.26382215D+00 1.11108557D+00 1.24443413D-01
 Polarizability= 8.42091625D+01 1.05342687D+00 6.66948161D+01
                -4.60358257D-01 9.06411348D-01 5.62830567D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.3797    0.3798        0.3569    0.3563
 2     -0.3797   -0.3798       -1.1730   -1.1729       -8.2984   -8.2969
 3     -0.3569   -0.3563       14.7346   14.7327        1.1726    1.1729
 4      1.1730    1.1729        0.0000    0.0000       -0.3572   -0.3563
 5     -6.4362   -6.4358        0.3572    0.3563        0.3787    0.3798
 6     -1.1726   -1.1729       -0.3787   -0.3798        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -1.1393   -1.1393        1.0690    1.0690
 2      3.5187    3.5187       -0.0000    0.0000        1.0690    1.0690
 3      3.5187    3.5187       -1.1393   -1.1393        0.0000    0.0000
 4     -1.1393   -1.1393       -3.5187   -3.5187      -24.8907  -24.8907
 5     -1.0690   -1.0690       44.1981   44.1981        3.5187    3.5187
 6    -19.3074  -19.3074        1.0690    1.0690        1.1393    1.1393
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0009    0.0000       -1.4861   -1.5191       -1.3945   -1.4253
 2      1.5879    1.5191        4.6843    4.6917       33.2056   33.1876
 3      1.4676    1.4253      -58.9903  -58.9308       -4.6629   -4.6917
 4     -4.6961   -4.6917        0.0460    0.0000        1.2336    1.4253
 5     25.7431   25.7432       -1.3115   -1.4253       -1.7134   -1.5191
 6      4.6584    4.6917        1.6801    1.5191       -0.0773    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0191    0.0000        7.6475    7.6323       -8.0756   -8.0697
 2     -7.5699   -7.6323       10.7572   10.7913       18.8392   18.7943
 3      7.8944    8.0697        3.6933    3.6670      -10.8060  -10.7913
 4    -10.8064  -10.7913        0.1635    0.0000        7.8009    8.0697
 5    -22.4877  -22.4613       -7.8920   -8.0697        8.0705    7.6323
 6     10.8175   10.7913       -7.8643   -7.6323        0.2896    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -16.5586  -16.6050       23.1996   23.1889       26.7045   26.7143
 2    -33.3199  -33.3516       21.9805   21.7063       26.3132   26.7143
 3    -33.2955  -33.3516       23.4267   23.1889       31.0373   31.4244
 4      1.4609    1.4826       16.8412   16.7467       20.9738   21.0837
 5      4.5981    4.7101       25.5288   25.5418      -16.7722  -16.7467
 6    -46.7404  -46.6255       -4.3940   -4.7101       -0.9890   -1.4826
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.3624   -1.6798    0.0017    0.0030    0.0039    2.5991
 Low frequencies ---   63.7493  106.0932  129.6830
 Diagonal vibrational polarizability:
       24.6136092      39.9488410      17.0381992
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     63.7472               106.0931               129.6827
 Red. masses --      3.2528                 2.9918                 1.4071
 Frc consts  --      0.0078                 0.0198                 0.0139
 IR Inten    --      0.2202                11.5580                 7.1076
 RamAct Fr= 1--      1.0602                 0.1566                 0.6512
  Dep-P Fr= 1--      0.7227                 0.5727                 0.6624
  Dep-U Fr= 1--      0.8391                 0.7283                 0.7969
 Alpha2 Fr= 1--      0.0005                 0.0005                 0.0010
 Beta2  Fr= 1--      0.1483                 0.0190                 0.0865
 AlphaG Fr= 1--      0.0043                -0.0007                 0.0071
 Gamma2 Fr= 1--      0.7472                 0.1788                -0.2760
 Delta2 Fr= 1--      0.3476                 0.0428                 0.0688
 Raman1 Fr= 1--       4.241                  0.627                  2.605
 ROA1   Fr= 1--      82.860                 18.535                -24.296
 CID1   Fr= 1--      19.538                 29.585                 -9.328
 Raman2 Fr= 1--       1.779                  0.228                  1.038
 ROA2   Fr= 1--      15.153                  3.950                 -7.175
 CID2   Fr= 1--       8.517                 17.311                 -6.913
 Raman3 Fr= 1--       3.558                  0.456                  2.076
 ROA3   Fr= 1--      82.860                 18.535                -24.296
 CID3   Fr= 1--      23.286                 40.620                -11.705
 RC180  Fr= 1--       0.678                  0.457                  0.594
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.01    -0.01  -0.17  -0.18     0.00  -0.06  -0.10
     2  16     0.01   0.01   0.07    -0.01   0.13   0.08     0.03  -0.02   0.00
     3   6    -0.01  -0.04  -0.08    -0.02  -0.06  -0.08    -0.02   0.02  -0.02
     4   7     0.00  -0.04  -0.15     0.07  -0.07  -0.03     0.01  -0.00   0.07
     5   6    -0.00  -0.00  -0.02    -0.02  -0.00   0.01    -0.01   0.01   0.01
     6   8    -0.12   0.07  -0.14    -0.08  -0.00   0.09     0.01  -0.02   0.07
     7   8     0.14  -0.07   0.22     0.06   0.06   0.01    -0.04   0.03  -0.05
     8   1    -0.02  -0.12  -0.06    -0.10  -0.01  -0.11    -0.06   0.08  -0.04
     9   1    -0.06   0.07  -0.03    -0.12  -0.43  -0.12     0.00  -0.16  -0.07
    10   1     0.01   0.01   0.04     0.10  -0.16  -0.45     0.01  -0.05  -0.19
    11   1     0.16  -0.09   0.21     0.11   0.04  -0.06    -0.02   0.02  -0.03
    12   1     0.07  -0.02  -0.39     0.04  -0.13   0.11     0.04  -0.06   0.02
    13   1    -0.21  -0.07  -0.12     0.19  -0.03  -0.03    -0.01   0.05   0.10
    14   1    -0.13   0.63   0.31    -0.04  -0.55  -0.11    -0.14   0.86   0.34
                      4                      5                      6
                      A                      A                      A
 Frequencies --    176.1380               250.6238               324.8196
 Red. masses --      5.0203                 6.9625                 1.1121
 Frc consts  --      0.0918                 0.2577                 0.0691
 IR Inten    --     11.6287                 0.2546                24.8188
 RamAct Fr= 1--      0.6597                 2.0275                 0.4415
  Dep-P Fr= 1--      0.7290                 0.1495                 0.7192
  Dep-U Fr= 1--      0.8433                 0.2602                 0.8367
 Alpha2 Fr= 1--      0.0002                 0.0314                 0.0002
 Beta2  Fr= 1--      0.0927                 0.0879                 0.0616
 AlphaG Fr= 1--      0.0007                -0.0036                 0.0072
 Gamma2 Fr= 1--     -0.5724                 0.2111                -0.1229
 Delta2 Fr= 1--     -0.2153                 0.0220                 0.1585
 Raman1 Fr= 1--       2.639                  8.110                  1.766
 ROA1   Fr= 1--     -61.838                 20.971                 -6.730
 CID1   Fr= 1--     -23.433                  2.586                 -3.811
 Raman2 Fr= 1--       1.113                  1.055                  0.739
 ROA2   Fr= 1--     -12.014                  4.891                 -4.219
 CID2   Fr= 1--     -10.798                  4.636                 -5.710
 Raman3 Fr= 1--       2.225                  2.110                  1.478
 ROA3   Fr= 1--     -61.838                 20.971                 -6.730
 CID3   Fr= 1--     -27.787                  9.939                 -4.555
 RC180  Fr= 1--       0.687                 -0.480                  0.673
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.07  -0.19     0.14   0.08  -0.11     0.00   0.02   0.01
     2  16    -0.01  -0.12   0.09     0.32  -0.05   0.05     0.01  -0.00  -0.01
     3   6    -0.05   0.19  -0.17    -0.06  -0.00   0.02    -0.01   0.00  -0.01
     4   7    -0.10   0.18  -0.09    -0.24   0.03  -0.02    -0.02   0.02  -0.03
     5   6     0.05   0.03  -0.01    -0.12  -0.02   0.05    -0.02  -0.02  -0.00
     6   8     0.22  -0.06   0.11    -0.23   0.03  -0.01    -0.04  -0.01  -0.01
     7   8     0.04  -0.09   0.11    -0.14   0.02  -0.01     0.03  -0.02   0.03
     8   1    -0.09   0.25  -0.19    -0.16   0.03  -0.01     0.00   0.02  -0.00
     9   1    -0.20  -0.02  -0.18     0.19   0.02  -0.09     0.01   0.06  -0.00
    10   1    -0.22   0.10  -0.31     0.17   0.07  -0.12    -0.00   0.02   0.06
    11   1    -0.08   0.00   0.01    -0.12  -0.00   0.02    -0.02   0.04  -0.19
    12   1    -0.14   0.20   0.02    -0.27   0.20  -0.11    -0.20  -0.06   0.64
    13   1    -0.04   0.22  -0.09    -0.42  -0.03  -0.01     0.65   0.01  -0.21
    14   1    -0.24  -0.44   0.11     0.08  -0.50   0.03    -0.01   0.14   0.05
                      7                      8                      9
                      A                      A                      A
 Frequencies --    340.4982               403.7004               544.9987
 Red. masses --      4.0520                 2.9707                 4.5885
 Frc consts  --      0.2768                 0.2853                 0.8030
 IR Inten    --     14.1065                 2.8112                 3.5215
 RamAct Fr= 1--      0.9932                 0.5752                 2.0570
  Dep-P Fr= 1--      0.2508                 0.2276                 0.4167
  Dep-U Fr= 1--      0.4010                 0.3708                 0.5883
 Alpha2 Fr= 1--      0.0117                 0.0073                 0.0143
 Beta2  Fr= 1--      0.0664                 0.0355                 0.2017
 AlphaG Fr= 1--      0.0049                -0.0035                -0.0077
 Gamma2 Fr= 1--      0.1821                -0.1368                 0.5321
 Delta2 Fr= 1--      0.1415                -0.0075                 0.2697
 Raman1 Fr= 1--       3.973                  2.301                  8.228
 ROA1   Fr= 1--      22.009                -13.370                 59.712
 CID1   Fr= 1--       5.540                 -5.811                  7.257
 Raman2 Fr= 1--       0.797                  0.427                  2.420
 ROA2   Fr= 1--       3.238                 -3.222                 10.612
 CID2   Fr= 1--       4.064                 -7.553                  4.385
 Raman3 Fr= 1--       1.593                  0.853                  4.840
 ROA3   Fr= 1--      22.009                -13.370                 59.712
 CID3   Fr= 1--      13.815                -15.671                 12.336
 RC180  Fr= 1--      -0.198                 -0.258                  0.177
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.06   0.02    -0.05   0.18  -0.03     0.06  -0.06   0.05
     2  16    -0.03  -0.01   0.00     0.03   0.01   0.00    -0.04  -0.01   0.00
     3   6     0.03  -0.04  -0.08    -0.04   0.02  -0.15     0.15   0.15   0.09
     4   7    -0.22  -0.03   0.16     0.21  -0.04   0.10     0.08   0.27  -0.05
     5   6     0.05  -0.06  -0.09    -0.06  -0.04  -0.07     0.03  -0.11  -0.07
     6   8    -0.08  -0.05   0.05    -0.11  -0.07   0.08    -0.25  -0.06   0.09
     7   8     0.29   0.10  -0.09    -0.03  -0.07  -0.01     0.05  -0.15  -0.07
     8   1     0.17   0.11  -0.10    -0.03   0.07  -0.17     0.33   0.19   0.11
     9   1    -0.07   0.19  -0.03    -0.09   0.53  -0.13     0.07  -0.43   0.15
    10   1    -0.03   0.04   0.15    -0.04   0.14   0.31    -0.02  -0.01  -0.33
    11   1     0.53  -0.02  -0.20    -0.02  -0.10   0.13    -0.07  -0.09  -0.02
    12   1    -0.26   0.12   0.15     0.32  -0.28  -0.04     0.12   0.33  -0.23
    13   1    -0.39   0.08   0.27     0.10   0.24   0.30    -0.02   0.08  -0.14
    14   1    -0.01  -0.00  -0.00    -0.09  -0.13   0.02     0.16   0.09  -0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --    650.8579               670.1143               790.3789
 Red. masses --      4.5565                 5.7286                 6.7141
 Frc consts  --      1.1372                 1.5156                 2.4712
 IR Inten    --      7.0144                10.1681                 3.8062
 RamAct Fr= 1--      1.2869                19.8787                 3.3177
  Dep-P Fr= 1--      0.5393                 0.1534                 0.6590
  Dep-U Fr= 1--      0.7007                 0.2660                 0.7945
 Alpha2 Fr= 1--      0.0052                 0.3047                 0.0054
 Beta2  Fr= 1--      0.1503                 0.8813                 0.4393
 AlphaG Fr= 1--     -0.0013                 0.1252                 0.0018
 Gamma2 Fr= 1--     -0.4317                 0.4931                -1.8566
 Delta2 Fr= 1--      0.2929                 0.3023                 0.0582
 Raman1 Fr= 1--       5.147                 79.515                 13.271
 ROA1   Fr= 1--     -32.066                 57.010               -176.373
 CID1   Fr= 1--      -6.229                  0.717                -13.290
 Raman2 Fr= 1--       1.803                 10.576                  5.272
 ROA2   Fr= 1--     -12.703                  9.415                -45.025
 CID2   Fr= 1--      -7.043                  0.890                 -8.541
 Raman3 Fr= 1--       3.607                 21.152                 10.543
 ROA3   Fr= 1--     -32.066                 57.010               -176.373
 CID3   Fr= 1--      -8.890                  2.695                -16.729
 RC180  Fr= 1--       0.401                 -0.468                  0.589
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.11  -0.09     0.29   0.15  -0.22     0.40   0.02  -0.04
     2  16    -0.01  -0.01   0.01    -0.15  -0.04   0.04    -0.10  -0.03   0.04
     3   6    -0.17   0.04   0.18     0.15  -0.04  -0.04     0.07  -0.02  -0.04
     4   7     0.09   0.10  -0.02    -0.02  -0.08   0.00     0.03   0.04  -0.01
     5   6    -0.06  -0.20   0.24     0.22  -0.06   0.24    -0.32   0.04  -0.22
     6   8     0.01  -0.16  -0.17    -0.08   0.14  -0.01     0.07  -0.20  -0.03
     7   8     0.10   0.13  -0.05    -0.07  -0.07  -0.08    -0.08   0.18   0.18
     8   1    -0.44   0.02   0.15    -0.16   0.01  -0.10     0.23   0.07  -0.04
     9   1     0.10  -0.02  -0.03     0.22   0.36  -0.28     0.44   0.01  -0.03
    10   1    -0.03   0.12  -0.16     0.19   0.13   0.06     0.43   0.01   0.04
    11   1     0.42  -0.06  -0.17    -0.20  -0.01   0.12     0.23   0.01  -0.09
    12   1     0.22  -0.12  -0.23    -0.14   0.10   0.20    -0.02   0.17   0.03
    13   1     0.11  -0.00  -0.09    -0.03  -0.03   0.04    -0.09   0.08   0.05
    14   1    -0.27  -0.10   0.11    -0.36  -0.06   0.14     0.07   0.01  -0.03
                     13                     14                     15
                      A                      A                      A
 Frequencies --    837.5774               849.7993               879.0396
 Red. masses --      1.8665                 1.5462                 1.1834
 Frc consts  --      0.7715                 0.6579                 0.5388
 IR Inten    --      9.9611                38.3068                67.6491
 RamAct Fr= 1--     14.9846                 1.8830                 2.0687
  Dep-P Fr= 1--      0.1046                 0.7487                 0.5335
  Dep-U Fr= 1--      0.1894                 0.8563                 0.6958
 Alpha2 Fr= 1--      0.2594                 0.0000                 0.0087
 Beta2  Fr= 1--      0.4731                 0.2687                 0.2399
 AlphaG Fr= 1--     -0.1395                 0.0019                 0.0557
 Gamma2 Fr= 1--     -0.5980                 0.4785                 0.0029
 Delta2 Fr= 1--      0.5360                -0.6195                 0.1716
 Raman1 Fr= 1--      59.939                  7.532                  8.275
 ROA1   Fr= 1--     -40.253                 26.111                  5.771
 CID1   Fr= 1--      -0.672                  3.467                  0.697
 Raman2 Fr= 1--       5.677                  3.225                  2.879
 ROA2   Fr= 1--     -18.640                 16.440                 -1.303
 CID2   Fr= 1--      -3.283                  5.098                 -0.453
 Raman3 Fr= 1--      11.355                  6.450                  5.757
 ROA3   Fr= 1--     -40.253                 26.111                  5.771
 CID3   Fr= 1--      -3.545                  4.048                  1.002
 RC180  Fr= 1--      -0.621                  0.713                  0.392
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.09   0.04     0.04  -0.13  -0.03     0.03  -0.05  -0.00
     2  16     0.00  -0.00   0.02    -0.00   0.01   0.01    -0.00   0.00   0.00
     3   6     0.05   0.01  -0.15    -0.04  -0.05  -0.02    -0.05  -0.01   0.01
     4   7     0.01   0.06  -0.02    -0.03   0.12   0.07    -0.03   0.05  -0.02
     5   6     0.01  -0.07   0.14     0.01   0.01  -0.01     0.00   0.02  -0.03
     6   8    -0.01  -0.03  -0.05     0.00   0.02  -0.00     0.01   0.01   0.02
     7   8    -0.05   0.06   0.01     0.02  -0.02   0.01     0.00  -0.00  -0.05
     8   1    -0.11   0.06  -0.18    -0.15   0.12  -0.08    -0.10  -0.00   0.00
     9   1    -0.19   0.12  -0.05     0.13   0.38  -0.16     0.12   0.10  -0.03
    10   1    -0.07  -0.10   0.19    -0.01  -0.18   0.48    -0.00  -0.07   0.18
    11   1     0.11  -0.05   0.08    -0.21   0.17  -0.35     0.34  -0.33   0.80
    12   1    -0.08   0.15   0.17     0.17  -0.10  -0.36    -0.01  -0.07   0.05
    13   1    -0.11   0.27   0.15     0.17  -0.17  -0.19     0.18   0.00  -0.10
    14   1     0.69   0.19  -0.26    -0.05  -0.05   0.02    -0.07  -0.02   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    898.6714               960.1106              1003.2804
 Red. masses --      1.4791                 1.7972                 1.7796
 Frc consts  --      0.7038                 0.9761                 1.0554
 IR Inten    --     23.2580                94.1396                25.4276
 RamAct Fr= 1--      5.4597                 2.3561                 3.5287
  Dep-P Fr= 1--      0.3832                 0.4321                 0.5221
  Dep-U Fr= 1--      0.5541                 0.6034                 0.6860
 Alpha2 Fr= 1--      0.0429                 0.0155                 0.0157
 Beta2  Fr= 1--      0.5042                 0.2369                 0.4034
 AlphaG Fr= 1--     -0.0281                -0.0322                 0.0150
 Gamma2 Fr= 1--      0.6845                -0.1104                -0.1170
 Delta2 Fr= 1--     -0.3089                 0.0697                -0.3387
 Raman1 Fr= 1--      21.839                  9.424                 14.115
 ROA1   Fr= 1--      55.825                 -8.366                -22.072
 CID1   Fr= 1--       2.556                 -0.888                 -1.564
 Raman2 Fr= 1--       6.051                  2.843                  4.841
 ROA2   Fr= 1--      18.898                 -3.206                 -0.098
 CID2   Fr= 1--       3.123                 -1.128                 -0.020
 Raman3 Fr= 1--      12.101                  5.687                  9.683
 ROA3   Fr= 1--      55.825                 -8.366                -22.072
 CID3   Fr= 1--       4.613                 -1.471                 -2.280
 RC180  Fr= 1--       0.108                  0.207                  0.372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.08   0.02    -0.08   0.06  -0.03    -0.04  -0.00  -0.14
     2  16    -0.02  -0.02   0.03     0.01   0.00  -0.01    -0.01   0.00   0.03
     3   6    -0.12   0.01  -0.02     0.16  -0.03  -0.03     0.03   0.08   0.14
     4   7    -0.04  -0.01   0.03    -0.06   0.01   0.08     0.03  -0.09  -0.02
     5   6     0.02   0.03  -0.02     0.01  -0.05   0.02    -0.04   0.03  -0.05
     6   8     0.01   0.03   0.01    -0.01  -0.04  -0.02    -0.00  -0.01   0.01
     7   8     0.03  -0.03  -0.03    -0.06   0.07   0.04     0.02  -0.02  -0.01
     8   1    -0.15   0.00  -0.03     0.34   0.11  -0.04    -0.08   0.21   0.09
     9   1    -0.08  -0.21   0.07    -0.25  -0.02  -0.04     0.14   0.32  -0.20
    10   1     0.19   0.09  -0.25    -0.04   0.07  -0.15    -0.40   0.03   0.14
    11   1    -0.06   0.02   0.00     0.06  -0.04   0.24     0.04  -0.03  -0.00
    12   1     0.16  -0.41  -0.24     0.13  -0.14  -0.34    -0.09   0.22   0.06
    13   1     0.23  -0.06  -0.08     0.35  -0.48  -0.37    -0.10  -0.34  -0.12
    14   1     0.62   0.12  -0.25     0.01  -0.00  -0.01     0.53   0.13  -0.20
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1102.9822              1154.7053              1210.1755
 Red. masses --      1.9903                 1.3200                 2.8385
 Frc consts  --      1.4266                 1.0370                 2.4493
 IR Inten    --     14.9703                 4.2058                22.1170
 RamAct Fr= 1--      2.3456                 2.4137                 7.5589
  Dep-P Fr= 1--      0.6787                 0.3986                 0.6223
  Dep-U Fr= 1--      0.8086                 0.5700                 0.7672
 Alpha2 Fr= 1--      0.0030                 0.0180                 0.0176
 Beta2  Fr= 1--      0.3161                 0.2293                 0.9665
 AlphaG Fr= 1--      0.0255                 0.0202                -0.0423
 Gamma2 Fr= 1--      0.5438                 0.0470                 0.2730
 Delta2 Fr= 1--      0.8577                -0.1887                 0.1936
 Raman1 Fr= 1--       9.383                  9.655                 30.236
 ROA1   Fr= 1--      79.652                 -1.527                 32.406
 CID1   Fr= 1--       8.489                 -0.158                  1.072
 Raman2 Fr= 1--       3.793                  2.751                 11.598
 ROA2   Fr= 1--       6.190                  2.637                  5.003
 CID2   Fr= 1--       1.632                  0.958                  0.431
 Raman3 Fr= 1--       7.587                  5.503                 23.197
 ROA3   Fr= 1--      79.652                 -1.527                 32.406
 CID3   Fr= 1--      10.499                 -0.278                  1.397
 RC180  Fr= 1--       0.617                  0.140                  0.534
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.07   0.06     0.03  -0.03   0.07    -0.02   0.00  -0.05
     2  16     0.00   0.01   0.00     0.00  -0.00  -0.01     0.00  -0.01   0.00
     3   6    -0.02   0.21  -0.05    -0.02   0.12  -0.01    -0.08  -0.03   0.11
     4   7    -0.06  -0.11  -0.03     0.02  -0.07  -0.01     0.01   0.02  -0.03
     5   6     0.07  -0.05   0.01    -0.01  -0.00   0.01     0.25  -0.09  -0.16
     6   8    -0.03  -0.03  -0.02    -0.01  -0.01  -0.00    -0.05  -0.08  -0.01
     7   8    -0.02   0.05   0.02     0.01  -0.00  -0.01    -0.03   0.13   0.07
     8   1     0.24   0.20  -0.01    -0.28   0.54  -0.17     0.01  -0.02   0.12
     9   1     0.52  -0.02   0.11    -0.41  -0.01   0.01    -0.30   0.12  -0.12
    10   1    -0.46   0.00   0.05     0.44  -0.09   0.09     0.32  -0.06   0.10
    11   1    -0.09   0.08   0.02     0.03  -0.02   0.02    -0.51   0.35   0.35
    12   1     0.08  -0.48  -0.13    -0.06   0.19   0.00    -0.05  -0.03   0.16
    13   1     0.10   0.10   0.06    -0.05  -0.33  -0.14    -0.10   0.16   0.10
    14   1    -0.14  -0.06   0.05    -0.16  -0.04   0.06     0.10   0.03  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1271.3920              1295.8678              1337.0727
 Red. masses --      1.2199                 1.2816                 1.5192
 Frc consts  --      1.1618                 1.2680                 1.6002
 IR Inten    --     18.6911                 5.1753                 5.2111
 RamAct Fr= 1--      1.7658                 5.7153                 4.4907
  Dep-P Fr= 1--      0.2916                 0.2870                 0.2799
  Dep-U Fr= 1--      0.4516                 0.4459                 0.4374
 Alpha2 Fr= 1--      0.0186                 0.0609                 0.0489
 Beta2  Fr= 1--      0.1329                 0.4248                 0.3274
 AlphaG Fr= 1--     -0.0115                 0.1358                 0.0324
 Gamma2 Fr= 1--      0.1335                -2.6640                -1.5194
 Delta2 Fr= 1--      0.0742                 0.0505                -0.4559
 Raman1 Fr= 1--       7.063                 22.861                 17.963
 ROA1   Fr= 1--      15.190               -254.126               -160.454
 CID1   Fr= 1--       2.151                -11.116                 -8.933
 Raman2 Fr= 1--       1.595                  5.097                  3.929
 ROA2   Fr= 1--       2.610                -64.340                -32.819
 CID2   Fr= 1--       1.637                -12.622                 -8.354
 Raman3 Fr= 1--       3.189                 10.195                  7.857
 ROA3   Fr= 1--      15.190               -254.126               -160.454
 CID3   Fr= 1--       4.763                -24.927                -20.421
 RC180  Fr= 1--      -0.097                 -0.108                 -0.125
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10   0.01  -0.04    -0.01   0.03   0.05     0.09   0.01   0.01
     2  16    -0.01  -0.01   0.01    -0.00   0.00   0.00     0.00   0.00  -0.00
     3   6    -0.06   0.02  -0.03    -0.03  -0.03  -0.09    -0.16  -0.09  -0.03
     4   7     0.02  -0.00   0.00     0.04   0.01   0.06     0.05   0.01   0.01
     5   6    -0.00  -0.01   0.04     0.05  -0.01  -0.03     0.02  -0.01   0.03
     6   8     0.01   0.02  -0.00    -0.01  -0.02  -0.00     0.01   0.02  -0.00
     7   8     0.00  -0.00  -0.01    -0.00   0.02   0.01    -0.00  -0.00  -0.01
     8   1     0.52   0.09   0.05    -0.44  -0.14  -0.14     0.63   0.35  -0.01
     9   1     0.51  -0.01   0.04     0.48  -0.18   0.17    -0.26  -0.05  -0.02
    10   1     0.61  -0.11   0.11    -0.21   0.07  -0.11    -0.49   0.09  -0.04
    11   1     0.00  -0.01   0.01    -0.15   0.09   0.11    -0.02   0.01   0.04
    12   1    -0.03   0.12   0.04    -0.08   0.43   0.05    -0.05   0.24   0.08
    13   1    -0.04  -0.11  -0.04    -0.01  -0.37  -0.16    -0.08  -0.18  -0.07
    14   1     0.11   0.02  -0.04     0.00   0.01   0.00    -0.02   0.01   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1375.7338              1414.5585              1482.8228
 Red. masses --      1.3694                 1.5513                 1.0899
 Frc consts  --      1.5270                 1.8289                 1.4119
 IR Inten    --     31.2046               403.9219                 6.6430
 RamAct Fr= 1--      1.8368                 4.1099                 5.7577
  Dep-P Fr= 1--      0.6097                 0.1195                 0.6477
  Dep-U Fr= 1--      0.7575                 0.2134                 0.7862
 Alpha2 Fr= 1--      0.0047                 0.0686                 0.0106
 Beta2  Fr= 1--      0.2319                 0.1462                 0.7545
 AlphaG Fr= 1--     -0.0432                 0.0102                -0.0193
 Gamma2 Fr= 1--      0.3288                -0.2963                 0.5690
 Delta2 Fr= 1--     -0.4619                -0.1659                -0.4336
 Raman1 Fr= 1--       7.347                 16.440                 23.031
 ROA1   Fr= 1--      16.782                -33.758                 40.744
 CID1   Fr= 1--       2.284                 -2.053                  1.769
 Raman2 Fr= 1--       2.783                  1.754                  9.054
 ROA2   Fr= 1--      11.585                 -5.785                 17.124
 CID2   Fr= 1--       4.163                 -3.297                  1.891
 Raman3 Fr= 1--       5.566                  3.509                 18.107
 ROA3   Fr= 1--      16.782                -33.758                 40.744
 CID3   Fr= 1--       3.015                 -9.621                  2.250
 RC180  Fr= 1--       0.515                 -0.573                  0.572
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.04   0.01     0.01  -0.00  -0.01     0.00   0.05  -0.07
     2  16    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     3   6     0.04  -0.14   0.04    -0.05   0.03   0.00     0.01   0.01  -0.00
     4   7    -0.01   0.01  -0.05     0.01   0.01   0.01    -0.00  -0.00   0.00
     5   6     0.03  -0.01  -0.03     0.12  -0.05  -0.07    -0.00   0.00   0.00
     6   8     0.00   0.02   0.01    -0.01   0.05   0.02     0.00  -0.00  -0.00
     7   8    -0.03   0.00   0.02    -0.11   0.01   0.05     0.00  -0.00  -0.00
     8   1    -0.20   0.79  -0.24    -0.03  -0.19   0.06    -0.01  -0.04   0.00
     9   1     0.31  -0.12   0.10    -0.03   0.00  -0.01    -0.10  -0.67   0.14
    10   1    -0.04   0.04  -0.05     0.02  -0.01   0.03    -0.09  -0.03   0.71
    11   1     0.12  -0.07  -0.09     0.69  -0.43  -0.49    -0.02   0.01   0.00
    12   1     0.03  -0.17  -0.00     0.01   0.03   0.00     0.01  -0.03  -0.01
    13   1    -0.02   0.23   0.10    -0.02  -0.12  -0.06    -0.01  -0.00   0.00
    14   1     0.02   0.01  -0.01     0.01  -0.00  -0.01     0.01  -0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1664.5146              1841.6237              2684.8470
 Red. masses --      1.0873                 9.6630                 1.0387
 Frc consts  --      1.7749                19.3092                 4.4116
 IR Inten    --     38.7097               332.0430                 0.5865
 RamAct Fr= 1--      5.5989                15.3342               176.9724
  Dep-P Fr= 1--      0.6868                 0.3286                 0.2285
  Dep-U Fr= 1--      0.8144                 0.4947                 0.3720
 Alpha2 Fr= 1--      0.0062                 0.1441                 2.2260
 Beta2  Fr= 1--      0.7599                 1.2643                10.9719
 AlphaG Fr= 1--     -0.0268                -0.0020                -0.3580
 Gamma2 Fr= 1--     -0.0225                 0.0361                -1.3408
 Delta2 Fr= 1--     -0.4185                 0.5785                -1.2853
 Raman1 Fr= 1--      22.395                 61.337                707.890
 ROA1   Fr= 1--     -15.553                 21.974               -169.843
 CID1   Fr= 1--      -0.694                  0.358                 -0.240
 Raman2 Fr= 1--       9.119                 15.172                131.663
 ROA2   Fr= 1--       2.808                 -3.762                -21.896
 CID2   Fr= 1--       0.308                 -0.248                 -0.166
 Raman3 Fr= 1--      18.238                 30.343                263.326
 ROA3   Fr= 1--     -15.553                 21.974               -169.843
 CID3   Fr= 1--      -0.853                  0.724                 -0.645
 RC180  Fr= 1--       0.629                 -0.011                 -0.256
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
     2  16     0.00   0.00   0.00     0.00  -0.00   0.00    -0.01   0.01  -0.03
     3   6    -0.02   0.00   0.01    -0.02  -0.03  -0.00    -0.00  -0.00   0.00
     4   7    -0.02  -0.07   0.01    -0.00  -0.01  -0.00    -0.00  -0.00   0.00
     5   6     0.01  -0.01  -0.00     0.26   0.65   0.17     0.00   0.00   0.00
     6   8    -0.00   0.00   0.00    -0.16  -0.40  -0.10    -0.00  -0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.05  -0.05  -0.00    -0.00  -0.00   0.00
     8   1     0.02   0.03   0.02     0.12   0.09   0.02     0.00  -0.00  -0.00
     9   1    -0.01  -0.01  -0.00     0.01  -0.01  -0.00     0.00  -0.00  -0.01
    10   1     0.01  -0.00   0.02     0.05   0.01   0.02     0.00   0.00  -0.00
    11   1     0.03  -0.02  -0.00     0.40  -0.18  -0.25     0.00   0.00  -0.00
    12   1    -0.05   0.57  -0.44     0.01  -0.01  -0.03     0.00   0.00  -0.00
    13   1     0.53   0.42   0.13     0.00   0.02   0.01     0.00   0.00  -0.00
    14   1     0.00   0.00  -0.00     0.02   0.00  -0.01     0.42  -0.25   0.87
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3032.7371              3071.9768              3139.3509
 Red. masses --      1.0838                 1.0610                 1.1050
 Frc consts  --      5.8732                 5.8994                 6.4163
 IR Inten    --     10.9753                 9.2632                 0.9793
 RamAct Fr= 1--     99.4513                62.8487                41.6561
  Dep-P Fr= 1--      0.1714                 0.0452                 0.5456
  Dep-U Fr= 1--      0.2926                 0.0865                 0.7060
 Alpha2 Fr= 1--      1.4555                 1.2557                 0.1632
 Beta2  Fr= 1--      4.8503                 0.9059                 4.9018
 AlphaG Fr= 1--     -0.4648                 0.3214                -0.1372
 Gamma2 Fr= 1--      5.9168                -0.0890                 0.4918
 Delta2 Fr= 1--      3.9304                -1.3686                 0.0836
 Raman1 Fr= 1--     397.805                251.395                166.624
 ROA1   Fr= 1--     693.788                -52.343                 49.882
 CID1   Fr= 1--       1.744                 -0.208                  0.299
 Raman2 Fr= 1--      58.204                 10.870                 58.822
 ROA2   Fr= 1--     110.561                  8.812                 11.134
 CID2   Fr= 1--       1.900                  0.811                  0.189
 Raman3 Fr= 1--     116.408                 21.741                117.644
 ROA3   Fr= 1--     693.788                -52.343                 49.882
 CID3   Fr= 1--       5.960                 -2.408                  0.424
 RC180  Fr= 1--      -0.415                 -0.827                  0.412
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.01     0.01   0.02  -0.06    -0.00  -0.08  -0.04
     2  16    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     3   6     0.01  -0.02  -0.08     0.00  -0.00  -0.01     0.00  -0.00  -0.01
     4   7     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     5   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     7   8    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     8   1    -0.15   0.24   0.94    -0.02   0.04   0.15    -0.01   0.01   0.06
     9   1     0.02  -0.05  -0.16    -0.10   0.24   0.82    -0.06   0.11   0.44
    10   1    -0.00   0.02   0.00    -0.06  -0.46  -0.07     0.13   0.87   0.09
    11   1     0.00   0.01   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    12   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    13   1    -0.01   0.00  -0.01    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    14   1    -0.00  -0.00   0.00     0.01  -0.00   0.01     0.00  -0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3427.3898              3489.9952              3566.4034
 Red. masses --      1.0641                 1.0516                 1.0922
 Frc consts  --      7.3645                 7.5466                 8.1845
 IR Inten    --    251.3311                 5.3853                23.1422
 RamAct Fr= 1--     88.8217               106.8796                45.4206
  Dep-P Fr= 1--      0.0760                 0.0772                 0.6464
  Dep-U Fr= 1--      0.1413                 0.1434                 0.7853
 Alpha2 Fr= 1--      1.6485                 1.9778                 0.0847
 Beta2  Fr= 1--      2.0915                 2.5542                 5.9444
 AlphaG Fr= 1--      0.5489                 0.3430                -0.1367
 Gamma2 Fr= 1--     -2.6419                19.2595               -17.4732
 Delta2 Fr= 1--     -2.4272                 5.8306                -2.6689
 Raman1 Fr= 1--     355.287                427.519                181.682
 ROA1   Fr= 1--    -331.291               2035.487              -1762.828
 CID1   Fr= 1--      -0.932                  4.761                 -9.703
 Raman2 Fr= 1--      25.098                 30.650                 71.333
 ROA2   Fr= 1--     -43.987                415.583               -398.005
 CID2   Fr= 1--      -1.753                 13.559                 -5.580
 Raman3 Fr= 1--      50.196                 61.301                142.667
 ROA3   Fr= 1--    -331.291               2035.487              -1762.828
 CID3   Fr= 1--      -6.600                 33.205                -12.356
 RC180  Fr= 1--      -0.717                 -0.713                  0.571
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2  16    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     4   7    -0.01  -0.01   0.00    -0.04  -0.04   0.01    -0.05   0.02  -0.06
     5   6     0.00  -0.01  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     6   8     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     7   8    -0.03  -0.05  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
     8   1    -0.00  -0.01  -0.01     0.00   0.00  -0.01    -0.00   0.00   0.01
     9   1     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    10   1     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    11   1     0.51   0.84   0.12    -0.08  -0.13  -0.02    -0.01  -0.01  -0.00
    12   1     0.13   0.03   0.04     0.75   0.21   0.26     0.50   0.15   0.14
    13   1    -0.02   0.04  -0.06    -0.15   0.28  -0.45     0.19  -0.43   0.69
    14   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   410.161721526.674211784.56527
           X            0.99986  -0.01325   0.01021
           Y            0.01362   0.99923  -0.03687
           Z           -0.00971   0.03700   0.99927
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21117     0.05673     0.04854
 Rotational constants (GHZ):           4.40007     1.18214     1.01131
 Zero-point vibrational energy     283779.8 (Joules/Mol)
                                   67.82500 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     91.72   152.64   186.58   253.42   360.59
          (Kelvin)            467.34   489.90   580.83   784.13   936.44
                              964.15  1137.18  1205.09  1222.67  1264.74
                             1292.99  1381.39  1443.50  1586.95  1661.36
                             1741.17  1829.25  1864.46  1923.75  1979.37
                             2035.23  2133.45  2394.87  2649.69  3862.90
                             4363.43  4419.89  4516.83  4931.25  5021.32
                             5131.26
 
 Zero-point correction=                           0.108086 (Hartree/Particle)
 Thermal correction to Energy=                    0.116257
 Thermal correction to Enthalpy=                  0.117201
 Thermal correction to Gibbs Free Energy=         0.074641
 Sum of electronic and zero-point Energies=           -722.017131
 Sum of electronic and thermal Energies=              -722.008960
 Sum of electronic and thermal Enthalpies=            -722.008015
 Sum of electronic and thermal Free Energies=         -722.050576
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.952             28.254             89.576
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.504
 Vibrational             71.175             22.293             20.785
 Vibration     1          0.597              1.972              4.338
 Vibration     2          0.605              1.944              3.339
 Vibration     3          0.612              1.924              2.951
 Vibration     4          0.628              1.872              2.369
 Vibration     5          0.663              1.762              1.726
 Vibration     6          0.709              1.626              1.286
 Vibration     7          0.720              1.595              1.210
 Vibration     8          0.769              1.462              0.949
 Vibration     9          0.900              1.151              0.555
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.465157D-34        -34.332400        -79.053272
 Total V=0       0.241922D+16         15.383676         35.422223
 Vib (Bot)       0.234909D-47        -47.629101       -109.670058
 Vib (Bot)    1  0.323794D+01          0.510269          1.174939
 Vib (Bot)    2  0.193206D+01          0.286022          0.658589
 Vib (Bot)    3  0.157216D+01          0.196496          0.452448
 Vib (Bot)    4  0.114181D+01          0.057593          0.132612
 Vib (Bot)    5  0.778512D+00         -0.108734         -0.250370
 Vib (Bot)    6  0.577052D+00         -0.238785         -0.549823
 Vib (Bot)    7  0.545161D+00         -0.263475         -0.606674
 Vib (Bot)    8  0.440307D+00         -0.356245         -0.820284
 Vib (Bot)    9  0.289330D+00         -0.538606         -1.240186
 Vib (V=0)       0.122173D+03          2.086975          4.805438
 Vib (V=0)    1  0.377632D+01          0.577069          1.328750
 Vib (V=0)    2  0.249571D+01          0.397195          0.914575
 Vib (V=0)    3  0.214975D+01          0.332388          0.765351
 Vib (V=0)    4  0.174648D+01          0.242165          0.557605
 Vib (V=0)    5  0.142525D+01          0.153890          0.354345
 Vib (V=0)    6  0.126354D+01          0.101588          0.233915
 Vib (V=0)    7  0.123973D+01          0.093327          0.214894
 Vib (V=0)    8  0.116624D+01          0.066786          0.153781
 Vib (V=0)    9  0.107768D+01          0.032489          0.074809
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.378410D+06          5.577963         12.843733
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  3 3          3 3 3           2                             1     1      1 1 1111 1 1 1   1                                   
     5  4 4          1 0 0           6                             8     6      4 4 3322 2 1 1   09 88887   66   5    4 33  2 1 11   
     6  9 2          3 7 3           8                             4     6      8 1 7397 1 5 0   06 97539   75   4    0 42  5 7 306  
     6  0 7          9 2 3           5                             2     5      3 5 6761 0 5 3   30 99080   01   5    4 05  1 6 064  
 
     X  X X          X X X           X                             X     X      X X XXXX X X X   XX XXXXX   XX   X    X XX  X X XXX  
          X                                                        X     X        X X             X  XX                              
          X                                                        X              X               X  X                               
          X                                                        X              X               X                                  
          X                                                        X              X               X                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007511   -0.000000448    0.000001023
      2       16          -0.000003275    0.000001154    0.000001829
      3        6          -0.000003591    0.000005826   -0.000003199
      4        7          -0.000002386   -0.000007963    0.000005140
      5        6           0.000007336   -0.000007526   -0.000005413
      6        8          -0.000000364    0.000007272    0.000003100
      7        8          -0.000004865    0.000005814    0.000004709
      8        1           0.000001930   -0.000000444   -0.000001552
      9        1          -0.000000685    0.000000948   -0.000000085
     10        1          -0.000001963    0.000001121   -0.000001041
     11        1          -0.000001339   -0.000004955   -0.000001299
     12        1           0.000000908   -0.000000408   -0.000000227
     13        1           0.000000416   -0.000000855   -0.000001697
     14        1           0.000000366    0.000000463   -0.000001289
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007963 RMS     0.000003640
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928634D+02  0.712653D+00 -0.759538D+00
      2   0.712653D+00  0.762696D+02  0.234583D+01
      3  -0.759538D+00  0.234583D+01  0.633980D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.292971D+01 -0.251909D+00 -0.106537D+01
      2   0.832157D+01 -0.646744D+01  0.283166D+02
      3   0.869766D+01 -0.175253D+02  0.476321D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.101027D+03 -0.169511D+02  0.164777D+02
      2  -0.588161D+02  0.121959D+02 -0.149467D+02
      3  -0.422111D+02  0.475524D+01 -0.153096D+01
      4  -0.205592D+02  0.174611D+02 -0.170122D+02
      5   0.193386D+02 -0.177552D+02  0.508127D+02
      6  -0.572731D+01 -0.737567D+01  0.262973D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.128147D+02 -0.199174D+01  0.178269D+01 -0.420867D+01  0.242093D+01
      2  -0.199174D+01 -0.502860D+00 -0.570522D+00  0.242093D+01  0.381781D+01
      3   0.178269D+01 -0.570522D+00 -0.213168D+00  0.276971D+00  0.123048D-01
                 6             7             8             9            10 
      1   0.276971D+00  0.350260D+01  0.797485D+00  0.118985D+01  0.137614D+02
      2   0.123048D-01  0.797485D+00  0.148083D+01 -0.743866D+00  0.254498D+01
      3  -0.186418D+01  0.118985D+01 -0.743866D+00 -0.475321D+01 -0.449142D+01
                11            12            13            14            15 
      1   0.254498D+01 -0.449142D+01  0.435970D+01  0.276940D+01  0.621807D+00
      2   0.205677D+01  0.697740D+00  0.276940D+01 -0.231442D+00 -0.883323D+00
      3   0.697740D+00 -0.563406D+00  0.621807D+00 -0.883323D+00  0.232038D+01
                16            17            18            19            20 
      1  -0.730123D+01  0.879578D+00  0.837926D+00  0.384960D+01  0.143615D+01
      2   0.879578D+00 -0.193218D+01  0.197336D+01  0.143615D+01 -0.687961D+00
      3   0.837926D+00  0.197336D+01 -0.676565D+01 -0.103152D+01 -0.299740D-01
                21            22            23            24            25 
      1  -0.103152D+01  0.453184D+01 -0.425065D+00  0.546981D+00 -0.364486D+01
      2  -0.299740D-01 -0.425065D+00 -0.199597D+01  0.611069D+00 -0.290174D+00
      3  -0.890716D+00  0.546981D+00  0.611069D+00  0.199310D+01 -0.109775D+01
                26            27            28            29            30 
      1  -0.290174D+00 -0.109775D+01 -0.549000D+01  0.230594D+00 -0.247832D+00
      2  -0.397005D+00  0.247515D+01  0.230594D+00 -0.169340D+01 -0.835649D-02
      3   0.247515D+01  0.537443D+01 -0.247832D+00 -0.835649D-02  0.988467D+00
                31            32            33            34            35 
      1  -0.139785D+01 -0.396384D+00 -0.764657D+00 -0.584441D+00 -0.547964D+00
      2  -0.396384D+00  0.215255D+01  0.131490D+01 -0.547964D+00  0.313981D+01
      3  -0.764657D+00  0.131490D+01 -0.181214D+01  0.109859D+01 -0.204208D+01
                36            37            38            39            40 
      1   0.109859D+01 -0.275532D+01 -0.649589D+00  0.692202D+00  0.573965D+00
      2  -0.204208D+01 -0.649589D+00  0.145880D+01  0.144023D+01  0.338012D+01
      3   0.217880D+01  0.692202D+00  0.144023D+01  0.167080D+00  0.141320D+01
                41            42            43            44            45 
      1   0.338012D+01  0.141320D+01  0.210538D+01  0.204545D+01  0.397264D+00
      2   0.516749D+01  0.893323D+00  0.204545D+01  0.130498D+01 -0.330752D+00
      3   0.893323D+00  0.208513D+00  0.397264D+00 -0.330752D+00 -0.630802D+00
                46            47            48            49            50 
      1  -0.412302D+01 -0.385845D+01 -0.143863D+01 -0.566613D+01 -0.417263D+01
      2  -0.385845D+01 -0.299352D+01 -0.992740D+00 -0.417263D+01 -0.113214D+02
      3  -0.143863D+01 -0.992740D+00 -0.980928D+00 -0.810645D+00 -0.183910D+01
                51            52            53            54            55 
      1  -0.810645D+00 -0.181569D+01 -0.931424D+00 -0.195197D+01 -0.673053D+01
      2  -0.183910D+01 -0.931424D+00 -0.141424D+01 -0.292392D+01  0.128499D+01
      3  -0.247962D+01 -0.195197D+01 -0.292392D+01 -0.222126D+01  0.234319D+01
                56            57            58            59            60 
      1   0.128499D+01  0.234319D+01 -0.186340D+01 -0.396236D+01  0.437344D+00
      2  -0.280835D+01 -0.574395D+00 -0.396236D+01 -0.799338D+00  0.511638D+00
      3  -0.574395D+00 -0.135289D+01  0.437344D+00  0.511638D+00  0.277796D-01
                61            62            63            64            65 
      1   0.165909D+01 -0.100410D+01 -0.183257D+01  0.597394D+00 -0.649429D+00
      2  -0.100410D+01 -0.378731D-02  0.123049D+01 -0.649429D+00  0.340347D+00
      3  -0.183257D+01  0.123049D+01  0.260114D+01 -0.822246D+00  0.216934D-01
                66            67            68            69            70 
      1  -0.822246D+00 -0.125018D+01  0.355650D+00 -0.207065D-01 -0.141090D+01
      2   0.216934D-01  0.355650D+00 -0.102129D+01 -0.144826D+01  0.863037D-01
      3   0.864805D+00 -0.207065D-01 -0.144826D+01 -0.167421D+01  0.810244D-01
                71            72            73            74            75 
      1   0.863037D-01  0.810244D-01  0.560537D+00  0.291197D+00  0.722315D+00
      2  -0.194638D+01 -0.159861D+01  0.291197D+00  0.656024D-01  0.124704D+00
      3  -0.159861D+01 -0.756745D+01  0.722315D+00  0.124704D+00 -0.762887D+00
                76            77            78            79            80 
      1   0.148020D+01 -0.546293D+00 -0.819302D-01  0.261658D+01 -0.969937D-01
      2  -0.546293D+00  0.357623D-01  0.824243D+00 -0.969937D-01  0.810978D+00
      3  -0.819302D-01  0.824243D+00  0.141929D+01 -0.138015D+01 -0.268826D+00
                81            82            83            84            85 
      1  -0.138015D+01 -0.533764D+00 -0.703818D+00 -0.210196D+00 -0.266321D+01
      2  -0.268826D+00 -0.703818D+00 -0.364033D+00  0.283001D+00 -0.176869D+01
      3   0.705303D+01 -0.210196D+00  0.283001D+00 -0.141942D+00  0.233631D+00
                86            87            88            89            90 
      1  -0.176869D+01  0.233631D+00 -0.146970D+01 -0.378545D-01 -0.427151D+00
      2  -0.672451D+01  0.676748D+00 -0.378545D-01 -0.448098D+00 -0.842026D+00
      3   0.676748D+00 -0.747117D+00 -0.427151D+00 -0.842026D+00  0.370767D+00
                91            92            93            94            95 
      1   0.240288D+01  0.179950D+01 -0.858954D+00  0.461039D+01  0.364730D+00
      2   0.179950D+01  0.124685D+01 -0.210951D-01  0.364730D+00  0.448201D+01
      3  -0.858954D+00 -0.210951D-01  0.242505D+00 -0.124061D+01  0.957255D+00
                96            97            98            99           100 
      1  -0.124061D+01  0.105390D+00 -0.249175D+00 -0.504602D+00  0.669325D+01
      2   0.957255D+00 -0.249175D+00  0.885804D+00  0.832185D+00  0.470946D+00
      3   0.150218D+01 -0.504602D+00  0.832185D+00  0.142241D+01  0.103681D+01
               101           102           103           104           105 
      1   0.470946D+00  0.103681D+01  0.150340D+01  0.174110D+01 -0.240038D-01
      2   0.384404D+01 -0.196809D+00  0.174110D+01  0.252106D+01  0.147712D+00
      3  -0.196809D+00  0.727343D+00 -0.240038D-01  0.147712D+00  0.743349D+00
               106           107           108           109           110 
      1   0.217204D+01 -0.102510D+00  0.240207D+00 -0.737670D+00  0.904315D+00
      2  -0.102510D+00  0.912056D+00  0.782372D+00  0.904315D+00 -0.902999D+00
      3   0.240207D+00  0.782372D+00  0.402378D+00 -0.538732D+00  0.416703D+00
               111           112           113           114           115 
      1  -0.538732D+00  0.855118D+00 -0.659470D+00  0.347120D+00 -0.101928D+01
      2   0.416703D+00 -0.659470D+00  0.417313D+01 -0.236874D+01  0.834961D+00
      3  -0.126563D+01  0.347120D+00 -0.236874D+01  0.246658D+01 -0.109892D+01
               116           117           118           119           120 
      1   0.834961D+00 -0.109892D+01  0.532002D+01 -0.110966D+01  0.306234D+01
      2  -0.385474D+01  0.339645D+01 -0.110966D+01  0.940718D+00 -0.590181D+00
      3   0.339645D+01 -0.389882D+01  0.306234D+01 -0.590181D+00  0.318137D+01
               121           122           123           124           125 
      1  -0.865191D+00  0.898958D+00 -0.934501D+00  0.508503D+01 -0.138358D+01
      2   0.898958D+00 -0.255841D+00  0.590234D+00 -0.138358D+01  0.146197D+01
      3  -0.934501D+00  0.590234D+00 -0.210390D+01  0.444826D+01 -0.193993D+01
               126 
      1   0.444826D+01
      2  -0.193993D+01
      3   0.643424D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.912531D+00 -0.567252D+00 -0.515474D+00  0.301724D+01  0.402074D+01
      2   0.506597D+01 -0.123180D+01 -0.652674D+00  0.544577D+00 -0.200158D+01
      3   0.595173D+01  0.547737D+01 -0.216554D+00  0.108721D+02 -0.479469D+01
                 6             7             8             9            10 
      1  -0.478067D+01  0.301869D+01  0.204385D+01 -0.420179D+01 -0.136438D+00
      2  -0.153103D+01 -0.102664D+02 -0.185384D+01 -0.303223D+01 -0.153718D+02
      3  -0.111676D+01 -0.205032D+01 -0.720562D+00 -0.669370D+00 -0.129804D+02
                11            12            13            14            15 
      1   0.993511D+00  0.986437D+00 -0.222259D+00  0.152077D+01 -0.844402D+01
      2   0.134814D+01  0.254038D+01  0.233092D+00 -0.157897D+01  0.639433D+01
      3  -0.861500D+01  0.184097D+00  0.128164D+02 -0.206068D+01  0.227274D+01
                16            17            18            19            20 
      1  -0.113137D+00  0.775379D+01 -0.276436D+01 -0.140516D+01 -0.155581D-01
      2  -0.151217D+02  0.635391D+01 -0.203544D+02  0.605303D+01  0.471904D+00
      3   0.463256D+00  0.592331D+01 -0.587180D+01  0.375273D+01 -0.713615D+01
                21            22            23            24            25 
      1  -0.854106D-01 -0.340565D+01  0.104336D+01  0.115719D+01 -0.821583D+00
      2   0.478922D+01  0.165902D+01 -0.276534D+00  0.126345D+01 -0.590000D+01
      3   0.752217D+00 -0.483658D+00 -0.192813D+01  0.291863D+01  0.783549D+00
                26            27            28            29            30 
      1   0.382498D+01  0.701434D-01  0.177151D+01  0.733534D+00 -0.114575D+01
      2  -0.147365D+01 -0.363511D+01  0.108059D+00  0.231228D-01  0.341142D+01
      3   0.211079D+01  0.610438D+00 -0.188487D+02 -0.478212D+01 -0.268177D+01
                31            32            33            34            35 
      1   0.184543D+01 -0.615574D+01 -0.155399D+01 -0.258739D+01  0.914919D+01
      2   0.721258D+00 -0.799694D+00 -0.331267D+00 -0.334105D+01  0.339954D+00
      3   0.842840D+00  0.193636D+01 -0.112031D+01 -0.462232D+01  0.157580D+01
                36            37            38            39            40 
      1  -0.616384D+01 -0.624467D+00  0.127936D+01  0.294281D+01  0.208594D+01
      2  -0.132618D+01 -0.937395D+01 -0.757276D+00 -0.523172D+01  0.439315D+01
      3   0.168062D+01 -0.101256D+02  0.352880D+01  0.993704D+00  0.583922D+01
                41            42            43            44            45 
      1  -0.633138D+01  0.581126D+01 -0.122029D+00  0.609297D+01  0.652870D+01
      2  -0.108541D+01 -0.419148D+01 -0.167140D+02 -0.993212D+00  0.592426D+01
      3   0.142602D+02 -0.845756D+00 -0.200702D+01 -0.270622D+01  0.473155D+00
                46            47            48            49            50 
      1   0.133202D+00  0.105275D+01 -0.427277D+01  0.365981D+00  0.319501D+01
      2   0.187490D+01  0.107335D+01  0.664434D+01 -0.539590D+01  0.248726D+01
      3   0.160443D+00 -0.837869D+01 -0.167101D+01  0.572473D+01 -0.219758D+02
                51            52            53            54            55 
      1  -0.993907D+01 -0.151840D+00  0.205083D+01 -0.267279D+01 -0.217476D+01
      2   0.687073D+01  0.297788D+01  0.551427D+01  0.301157D+01  0.222728D+01
      3  -0.260409D+01  0.173898D+00 -0.153341D+01 -0.569523D+01 -0.550278D+01
                56            57            58            59            60 
      1  -0.468247D+01  0.227567D+01 -0.498595D+01 -0.261647D+01 -0.243983D+01
      2   0.332269D+01  0.813027D+01  0.111241D+01  0.102011D+01 -0.992667D-02
      3  -0.163744D+02 -0.448871D+00 -0.138839D+02 -0.738699D+01  0.286451D+01
                61            62            63            64            65 
      1   0.106758D+01  0.286075D+01 -0.184658D+01  0.127321D+00 -0.575084D+00
      2   0.531665D+01 -0.189134D+01 -0.766435D+01  0.138797D+01 -0.307738D+00
      3   0.121178D+01  0.200425D+01  0.238949D+01 -0.337112D+00  0.557615D+00
                66            67            68            69            70 
      1   0.872855D-01  0.438606D+00  0.941191D+00 -0.347593D+00  0.364678D+00
      2   0.452115D-01 -0.113300D+01  0.996056D+00  0.334734D+00 -0.318439D+01
      3  -0.573626D+00  0.257527D+01 -0.317565D+00 -0.807405D+00  0.139347D+01
                71            72            73            74            75 
      1   0.307531D+01 -0.817487D+00  0.147520D+01 -0.104756D+01 -0.617646D+00
      2   0.596369D+00  0.222383D+01  0.186776D+01  0.414441D+00  0.893160D+00
      3  -0.654439D+00 -0.602936D+00  0.399231D+00 -0.265990D+01 -0.845357D+00
                76            77            78            79            80 
      1  -0.974435D+00  0.584784D+00  0.837259D+00 -0.145272D+01  0.225466D+01
      2  -0.995412D+00  0.101616D+01  0.113028D+01 -0.434295D+01  0.233472D+00
      3  -0.460543D+00 -0.173839D+00 -0.507379D+00 -0.274486D+01  0.990937D-01
                81            82            83            84            85 
      1   0.514878D+01 -0.122085D+01 -0.636582D+00 -0.757600D+00 -0.159550D+01
      2   0.446444D+01  0.531666D+00  0.693558D+00  0.135079D+01  0.165464D+01
      3   0.215841D+01  0.314635D+01 -0.191688D+01  0.788849D-02  0.502899D+01
                86            87            88            89            90 
      1  -0.349803D+01 -0.192598D+01 -0.101291D+01 -0.283316D+00  0.199821D+00
      2   0.171218D+01 -0.432215D+00 -0.425610D+00 -0.314889D+00 -0.139980D+00
      3   0.501257D+01  0.254047D+00  0.142359D+01  0.690826D+00  0.132021D+01
                91            92            93            94            95 
      1   0.350052D+01  0.390499D+01 -0.807177D-01  0.498838D+01  0.397434D+01
      2  -0.285446D+01 -0.239816D+01 -0.192422D+01 -0.861637D+00 -0.374911D+01
      3   0.935552D+01  0.982066D+01 -0.118458D+01  0.130250D+02  0.148931D+02
                96            97            98            99           100 
      1  -0.197205D+01  0.426821D+00  0.972534D+00 -0.136101D+01 -0.294684D+01
      2  -0.314680D+01 -0.185105D+01 -0.232966D+01 -0.759848D+00 -0.793626D+00
      3  -0.285570D+00 -0.101283D+01  0.707034D+00  0.791023D+00  0.239534D+02
               101           102           103           104           105 
      1  -0.612519D+00 -0.271173D+01 -0.426002D+00 -0.106901D+01 -0.126597D+01
      2   0.391706D+00  0.481151D+00  0.744193D-02  0.475521D+00  0.120103D+01
      3  -0.331515D+01  0.340842D+01  0.343317D+01  0.120363D+01 -0.521783D+00
               106           107           108           109           110 
      1  -0.477533D+00 -0.572328D+00 -0.106129D+01  0.450880D+00 -0.106834D+01
      2  -0.207710D+01  0.148226D+01  0.257314D+00  0.147258D+00 -0.400989D+00
      3   0.692446D+01 -0.117642D+01 -0.453807D+00 -0.115656D+01  0.643552D+00
               111           112           113           114           115 
      1   0.290029D+01 -0.450992D+00  0.382647D+01 -0.551377D+01  0.172519D+01
      2   0.571970D+00  0.416174D+00  0.479570D+00 -0.783022D+00 -0.147847D+01
      3   0.172335D+00  0.292878D+01  0.561128D+00 -0.380989D+00 -0.245024D+01
               116           117           118           119           120 
      1  -0.477969D+01  0.797569D+01  0.137359D+00  0.124122D+01  0.994615D+00
      2  -0.859324D+00  0.129666D+01  0.875025D+01 -0.146990D+01  0.106498D+02
      3   0.140699D+00 -0.712137D+00  0.187486D+01 -0.498496D+01  0.930464D+00
               121           122           123           124           125 
      1  -0.301147D+00 -0.609094D+00 -0.132182D+01  0.493111D+00  0.369177D+01
      2  -0.235582D+01  0.130444D+01 -0.676880D+01  0.997450D+01 -0.516150D+01
      3  -0.182469D+01  0.112781D+01 -0.498625D+00  0.251360D+01 -0.646076D+01
               126 
      1   0.213866D+01
      2   0.201128D+02
      3   0.458194D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.534824D+02 -0.397303D+01  0.393234D+01 -0.804164D+01  0.159296D+02
      2   0.274141D+02  0.179356D+01 -0.292765D+01  0.191911D+01 -0.156541D+02
      3   0.260683D+02  0.217947D+01 -0.100469D+01  0.612253D+01 -0.275469D+00
      4   0.652174D+00 -0.116425D+02 -0.230607D+01  0.127150D+02  0.246629D+01
      5   0.755610D+01 -0.209947D+01 -0.858293D+01  0.278110D+01  0.554563D-01
      6  -0.196018D+01  0.742066D+00 -0.757665D+00  0.140300D+01  0.663115D+00
                 6             7             8             9            10 
      1   0.596767D+01  0.547333D+01  0.450985D+01  0.898494D+01  0.842833D+02
      2  -0.240178D+00 -0.617947D+01 -0.114951D+01  0.271453D+01 -0.391339D+02
      3  -0.572749D+01  0.706141D+00 -0.336034D+01 -0.116995D+02 -0.451495D+02
      4  -0.706816D+00  0.118377D+01  0.289497D+01 -0.171978D+01  0.487148D+01
      5  -0.293627D+01  0.347579D+01  0.716409D-02 -0.409342D+01 -0.282698D+02
      6   0.419636D+01 -0.883329D+00  0.212668D+01  0.101588D+01  0.422768D+01
                11            12            13            14            15 
      1   0.110582D+02 -0.242936D+02  0.204444D+02 -0.297017D+01 -0.132117D+01
      2  -0.854670D+01  0.131020D+02 -0.167566D+02  0.194811D+02  0.780857D+00
      3  -0.251150D+01  0.111916D+02 -0.368785D+01 -0.165109D+02  0.540314D+00
      4   0.259489D+02  0.559862D+01  0.295029D+02 -0.680789D+01 -0.425311D+01
      5   0.523113D+01  0.603354D+01  0.437135D+01 -0.363325D+01  0.128950D+02
      6  -0.341145D+00  0.178861D+01 -0.427960D+00  0.422816D+01  0.119888D+02
                16            17            18            19            20 
      1  -0.296945D+02 -0.565601D+00 -0.890565D+01  0.360016D+01 -0.242779D+01
      2   0.194247D+02 -0.217222D+01 -0.387236D+01 -0.401390D+00  0.134706D+00
      3   0.102698D+02  0.273782D+01  0.127780D+02 -0.319877D+01  0.229308D+01
      4   0.840088D+01 -0.902982D+01  0.105302D+02 -0.231874D+01  0.624161D+01
      5   0.114773D+02  0.111197D+02 -0.397129D+02  0.354316D+01  0.163931D+01
      6   0.142609D+01  0.149721D+02  0.977032D+01 -0.721345D+00 -0.161850D+01
                21            22            23            24            25 
      1   0.558914D+00  0.298663D+01  0.435540D+01  0.362001D+01 -0.628959D+01
      2  -0.152896D+01 -0.273635D+01 -0.388717D+01  0.310447D+01  0.225746D+01
      3   0.970046D+00 -0.250289D+00 -0.468232D+00 -0.672448D+01  0.403213D+01
      4   0.236296D+01 -0.708256D+01  0.664494D+01  0.143356D+01  0.418564D+01
      5   0.421104D+01  0.140823D+01  0.128049D+01  0.155088D+01 -0.460156D+00
      6   0.225446D+00  0.236120D+01 -0.999355D-01 -0.782231D+01  0.839501D+00
                26            27            28            29            30 
      1   0.556975D+01  0.614107D+01  0.442341D+01  0.534491D+01 -0.196886D+01
      2   0.399525D+00  0.991064D+01 -0.501987D+01 -0.752077D+01  0.128974D+01
      3  -0.596927D+01 -0.160517D+02  0.596464D+00  0.217586D+01  0.679119D+00
      4  -0.366904D+01 -0.286745D+00 -0.700503D+01 -0.354531D+01 -0.137714D+00
      5  -0.123845D+01 -0.123504D+01 -0.187419D+01  0.850973D+00  0.494911D+01
      6   0.142403D+01 -0.387451D+01 -0.153326D+01 -0.103407D+01  0.358250D+01
                31            32            33            34            35 
      1  -0.153744D+01 -0.106293D+02 -0.679141D+01  0.779736D-01 -0.897380D+01
      2  -0.106133D+01  0.185455D+02  0.589350D+01  0.384307D+00  0.101727D+02
      3   0.259877D+01 -0.791625D+01  0.897909D+00 -0.462281D+00 -0.119893D+01
      4   0.235523D+01 -0.589801D+01 -0.344577D+01 -0.579714D+00 -0.320775D+01
      5   0.114659D+01 -0.212254D+01  0.575207D+00  0.238378D+01  0.917582D+00
      6  -0.531535D+01  0.101483D+02 -0.725317D+00  0.471778D+01 -0.840294D+01
                36            37            38            39            40 
      1   0.485013D+01 -0.445136D+01  0.103716D+02  0.378140D+00 -0.805201D+01
      2  -0.812365D+01 -0.353389D+00 -0.113574D+02 -0.421404D+01  0.157912D+01
      3   0.327352D+01  0.480475D+01  0.985826D+00  0.383589D+01  0.647289D+01
      4   0.294786D+01 -0.134092D+01 -0.192757D+02 -0.717730D+01 -0.276847D+02
      5  -0.272053D+01 -0.244697D+01 -0.862332D+01 -0.107336D+02 -0.149514D+02
      6   0.129394D+02 -0.109830D+01 -0.141767D+00 -0.307780D+01 -0.135019D+01
                41            42            43            44            45 
      1  -0.337077D+00 -0.105215D+01  0.429232D+01 -0.677113D+01 -0.431933D+01
      2  -0.131808D+02  0.637800D+01 -0.462574D+01 -0.669654D+00 -0.174345D+01
      3   0.135179D+02 -0.532584D+01  0.333423D+00  0.744078D+01  0.606278D+01
      4  -0.280027D+02 -0.456971D+01 -0.163252D+02  0.205611D+01 -0.149829D+01
      5  -0.526701D+01 -0.808130D+01 -0.313313D+01 -0.880422D+00  0.589331D+01
      6  -0.540429D+01 -0.929768D+01 -0.152662D+01  0.311005D+01 -0.546256D+01
                46            47            48            49            50 
      1   0.230325D+02  0.895808D+01  0.323649D+01  0.134797D+02 -0.123110D+02
      2  -0.746757D+01  0.240568D+01 -0.245497D+01  0.845292D+00  0.348106D+02
      3  -0.155649D+02 -0.113638D+02 -0.781527D+00 -0.143250D+02 -0.224995D+02
      4   0.257963D+02  0.277171D+02  0.650352D+01  0.342290D+02  0.547130D+02
      5   0.937743D+01  0.695964D+01  0.131187D+02  0.741786D+01  0.103915D+02
      6   0.283635D+01  0.210915D+01  0.576191D+01  0.445949D+01  0.642091D+01
                51            52            53            54            55 
      1  -0.277446D+01  0.322990D+01 -0.106964D+01 -0.183422D+01  0.430463D+02
      2   0.652649D+00 -0.145400D+01  0.151927D+01 -0.753988D+00 -0.259978D+02
      3   0.212181D+01 -0.177590D+01 -0.449633D+00  0.258821D+01 -0.170485D+02
      4   0.896719D+01  0.717014D+01  0.610574D+01  0.141699D+02 -0.185272D+02
      5   0.151999D+02  0.147163D+02  0.141197D+02  0.107758D+02 -0.140534D+02
      6   0.148222D+02  0.660028D+01  0.123386D+02  0.657808D+01  0.255497D+01
                56            57            58            59            60 
      1  -0.559402D+01 -0.715013D+01  0.714932D+01  0.119275D+02 -0.265149D+01
      2   0.340089D+00  0.880224D+01 -0.786905D+01 -0.372200D+01  0.365515D+00
      3   0.525393D+01 -0.165212D+01  0.719729D+00 -0.820547D+01  0.228598D+01
      4   0.211844D+02  0.579207D+01  0.199731D+02 -0.582701D+01 -0.232933D+01
      5   0.513880D+01  0.173217D+02  0.992316D+00 -0.411790D+01 -0.118907D+01
      6  -0.176546D+01 -0.387958D+01 -0.509663D+00  0.181999D+01  0.698846D+01
                61            62            63            64            65 
      1  -0.349555D+01  0.227033D+01  0.316891D+01 -0.880271D-01  0.201188D+00
      2   0.452886D+01 -0.178091D+01 -0.110231D+02 -0.349157D+01  0.703296D+00
      3  -0.103331D+01 -0.489423D+00  0.785416D+01  0.357959D+01 -0.904484D+00
      4   0.731621D+01 -0.548213D+01 -0.700848D+01 -0.308758D+00  0.565143D+00
      5   0.167638D+02 -0.657962D+01 -0.173753D+02 -0.793668D+00  0.969077D+00
      6  -0.198556D+01  0.552512D+01  0.355003D+01  0.113111D+01 -0.343445D+00
                66            67            68            69            70 
      1   0.124347D+01  0.241688D+00 -0.422011D+01 -0.371022D+01  0.134463D+01
      2   0.843625D+00  0.977392D+00 -0.696940D+00 -0.210247D+01  0.790627D+00
      3  -0.208709D+01 -0.121908D+01  0.491705D+01  0.581269D+01 -0.213525D+01
      4   0.443434D+00  0.267881D+01 -0.615380D+00 -0.169810D-01  0.932639D+00
      5   0.464144D+01  0.112488D+01 -0.766234D-01 -0.432570D+00  0.413437D+01
      6  -0.158442D+00 -0.651590D+00  0.374365D+01  0.764342D+01 -0.634042D+00
                71            72            73            74            75 
      1  -0.256758D+01 -0.188592D+02  0.472569D+01 -0.278611D-01  0.261669D+01
      2  -0.409464D+01 -0.141136D+02 -0.526117D+01  0.161047D+00  0.116679D+01
      3   0.666222D+01  0.329728D+02  0.535478D+00 -0.133186D+00 -0.378348D+01
      4   0.970634D+00  0.327611D+00 -0.873214D+00  0.257264D+01 -0.123643D+00
      5   0.477887D+00  0.696892D+00 -0.254428D+01  0.670495D+00  0.615965D+01
      6   0.499058D+01  0.560560D+01  0.485759D+00 -0.578574D+00  0.412920D+00
                76            77            78            79            80 
      1   0.423615D+01 -0.397672D+01 -0.236937D+01  0.949148D+01  0.112692D+01
      2  -0.113861D+01  0.123333D+01 -0.198279D+01 -0.797287D+00 -0.130651D+01
      3  -0.309755D+01  0.274339D+01  0.435215D+01 -0.869419D+01  0.179587D+00
      4  -0.299370D+00  0.670161D+00  0.944897D+00 -0.187770D+01  0.266063D+00
      5   0.565849D+00  0.470426D+00  0.136381D+01  0.231064D+01 -0.944235D+00
      6  -0.799621D+00  0.215097D+00  0.360482D+01  0.113459D+01  0.343135D+01
                81            82            83            84            85 
      1  -0.225456D+02  0.909224D+00 -0.240914D+01  0.176233D+00 -0.104137D+02
      2  -0.838092D+01  0.233403D+01  0.328857D+01  0.186220D-01  0.983387D+01
      3   0.309265D+02 -0.324326D+01 -0.879431D+00 -0.194855D+00  0.579801D+00
      4   0.514174D+00  0.185080D+01  0.693774D+01  0.342355D+00  0.196326D+01
      5   0.449324D+01 -0.179109D+00 -0.197274D+00  0.208342D+01 -0.661253D+00
      6  -0.459374D+01  0.197667D+00 -0.730229D+00  0.491219D+00 -0.180581D+01
                86            87            88            89            90 
      1  -0.222084D+02  0.318251D+01 -0.246126D+01 -0.251775D+00 -0.447954D+01
      2   0.293824D+02 -0.216428D+01  0.232395D+01  0.105627D+01  0.261621D+01
      3  -0.717400D+01 -0.101824D+01  0.137309D+00 -0.804493D+00  0.186334D+01
      4  -0.374352D+01  0.514591D+00  0.731602D-01 -0.127945D+01 -0.418082D+00
      5  -0.251138D+00 -0.427093D+00  0.694686D+00 -0.747851D+00 -0.187163D+00
      6  -0.540601D+01  0.391729D+01  0.151125D+01  0.453784D+01 -0.958799D+00
                91            92            93            94            95 
      1  -0.134237D+02 -0.600318D+01  0.173273D+01 -0.147586D+02 -0.890841D+01
      2   0.106349D+02  0.282068D+01 -0.284258D+01  0.817734D+01  0.101516D+02
      3   0.278877D+01  0.318251D+01  0.110985D+01  0.658129D+01 -0.124319D+01
      4  -0.214633D+01 -0.280423D+01 -0.128604D+01  0.512957D+01 -0.159182D+02
      5   0.377605D+01 -0.125188D+00 -0.379469D+01  0.536603D+01 -0.326684D+01
      6  -0.178003D+01 -0.154554D+00 -0.600716D+00 -0.334262D+01  0.464556D+01
                96            97            98            99           100 
      1   0.836388D+00  0.139866D+01 -0.227134D+01 -0.271115D+01  0.529596D+01
      2  -0.716260D+00 -0.801844D+00  0.150775D+01  0.629817D+00  0.118292D+01
      3  -0.120128D+00 -0.596820D+00  0.763588D+00  0.208133D+01 -0.647887D+01
      4  -0.525675D+01  0.486731D+00 -0.254989D+01 -0.280216D+01  0.113687D+02
      5  -0.629008D+01  0.225543D+01 -0.269224D+01 -0.260566D+01 -0.461162D+00
      6   0.376910D+01 -0.102191D+01  0.374669D+01  0.407341D+01  0.274697D+01
               101           102           103           104           105 
      1  -0.107345D+02  0.204995D+01 -0.401874D+01 -0.355435D+01 -0.189670D+00
      2   0.145845D+02 -0.873965D-01  0.693421D+01  0.787935D+01  0.676763D+00
      3  -0.384999D+01 -0.196255D+01 -0.291547D+01 -0.432500D+01 -0.487093D+00
      4   0.891042D+01  0.148540D+01  0.798363D+01  0.906745D+01  0.121003D+01
      5  -0.226019D+00 -0.359350D+00 -0.821763D+00  0.545364D+00  0.164683D+01
      6  -0.100069D+01  0.406756D+01  0.506050D-01  0.861921D-01  0.273503D+01
               106           107           108           109           110 
      1   0.314321D+00 -0.223880D+01 -0.177284D+01 -0.152941D+01  0.189513D+01
      2   0.245985D+00  0.224975D+01  0.108360D+01  0.210847D+01 -0.228528D+01
      3  -0.560305D+00 -0.109443D-01  0.689240D+00 -0.579059D+00  0.390152D+00
      4   0.296256D+01  0.178742D+01  0.225756D+01 -0.235884D+01  0.551435D+01
      5   0.184048D+01  0.177424D+01  0.624433D-01  0.141032D+01 -0.284923D+01
      6   0.889446D+00  0.416611D+01  0.152936D+01 -0.341240D+01  0.367130D+01
               111           112           113           114           115 
      1  -0.150047D+01  0.184311D+01 -0.144546D+02  0.900469D+01 -0.284508D+01
      2   0.858981D+00 -0.222447D+01  0.171580D+02 -0.942259D+01  0.145615D+01
      3   0.641491D+00  0.381368D+00 -0.270334D+01  0.417896D+00  0.138894D+01
      4  -0.373631D+01  0.433482D+01 -0.299958D+01  0.202738D+01 -0.336743D+01
      5   0.372580D+01 -0.105074D+01  0.152878D+01 -0.121798D+01  0.330517D+01
      6  -0.526173D+01  0.243139D+01 -0.162091D+02  0.145080D+02 -0.505005D+01
               116           117           118           119           120 
      1   0.139775D+02 -0.140057D+02  0.274762D+02 -0.570944D+01  0.179753D+02
      2  -0.118035D+02  0.746714D+01 -0.184567D+02  0.300301D+01 -0.115200D+02
      3  -0.217405D+01  0.653856D+01 -0.901945D+01  0.270643D+01 -0.645530D+01
      4   0.326653D+01 -0.412111D+01 -0.894776D+01  0.794501D+01 -0.541546D+01
      5  -0.236326D+01  0.326305D+01  0.242000D+02 -0.499309D+01  0.246241D+02
      6   0.194907D+02 -0.202721D+02 -0.367499D+01  0.118591D+01 -0.259422D+01
               121           122           123           124           125 
      1  -0.403399D+01  0.511298D+00 -0.331521D+01  0.196697D+02 -0.430860D+01
      2   0.247023D+01  0.191977D+00  0.190457D+01 -0.170473D+02  0.450774D+01
      3   0.156376D+01 -0.703275D+00  0.141063D+01 -0.262237D+01 -0.199142D+00
      4   0.706458D+01 -0.303698D+01  0.472127D+01 -0.105617D+02  0.787061D+01
      5  -0.768903D+01  0.446326D+01 -0.126573D+02  0.330990D+02 -0.122576D+02
      6   0.273757D+01 -0.250576D+01  0.706974D+01 -0.530478D+01  0.481261D+01
               126 
      1   0.140228D+02
      2  -0.186762D+02
      3   0.465336D+01
      4  -0.128927D+02
      5   0.419857D+02
      6  -0.755456D+01
 Leave Link  716 at Thu Aug 12 20:38:35 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928634D+02  0.712653D+00 -0.759538D+00
      2   0.712653D+00  0.762696D+02  0.234583D+01
      3  -0.759538D+00  0.234583D+01  0.633980D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.292971D+01 -0.251909D+00 -0.106537D+01
      2   0.832157D+01 -0.646744D+01  0.283166D+02
      3   0.869766D+01 -0.175253D+02  0.476321D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.101027D+03 -0.169511D+02  0.164777D+02
      2  -0.588161D+02  0.121959D+02 -0.149467D+02
      3  -0.422111D+02  0.475524D+01 -0.153096D+01
      4  -0.205592D+02  0.174611D+02 -0.170122D+02
      5   0.193386D+02 -0.177552D+02  0.508127D+02
      6  -0.572731D+01 -0.737567D+01  0.262973D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.128147D+02 -0.199174D+01  0.178269D+01 -0.420867D+01  0.242093D+01
      2  -0.199174D+01 -0.502860D+00 -0.570522D+00  0.242093D+01  0.381781D+01
      3   0.178269D+01 -0.570522D+00 -0.213168D+00  0.276971D+00  0.123048D-01
                 6             7             8             9            10 
      1   0.276971D+00  0.350260D+01  0.797485D+00  0.118985D+01  0.137614D+02
      2   0.123048D-01  0.797485D+00  0.148083D+01 -0.743866D+00  0.254498D+01
      3  -0.186418D+01  0.118985D+01 -0.743866D+00 -0.475321D+01 -0.449142D+01
                11            12            13            14            15 
      1   0.254498D+01 -0.449142D+01  0.435970D+01  0.276940D+01  0.621807D+00
      2   0.205677D+01  0.697740D+00  0.276940D+01 -0.231442D+00 -0.883323D+00
      3   0.697740D+00 -0.563406D+00  0.621807D+00 -0.883323D+00  0.232038D+01
                16            17            18            19            20 
      1  -0.730123D+01  0.879578D+00  0.837926D+00  0.384960D+01  0.143615D+01
      2   0.879578D+00 -0.193218D+01  0.197336D+01  0.143615D+01 -0.687961D+00
      3   0.837926D+00  0.197336D+01 -0.676565D+01 -0.103152D+01 -0.299740D-01
                21            22            23            24            25 
      1  -0.103152D+01  0.453184D+01 -0.425065D+00  0.546981D+00 -0.364486D+01
      2  -0.299740D-01 -0.425065D+00 -0.199597D+01  0.611069D+00 -0.290174D+00
      3  -0.890716D+00  0.546981D+00  0.611069D+00  0.199310D+01 -0.109775D+01
                26            27            28            29            30 
      1  -0.290174D+00 -0.109775D+01 -0.549000D+01  0.230594D+00 -0.247832D+00
      2  -0.397005D+00  0.247515D+01  0.230594D+00 -0.169340D+01 -0.835649D-02
      3   0.247515D+01  0.537443D+01 -0.247832D+00 -0.835649D-02  0.988467D+00
                31            32            33            34            35 
      1  -0.139785D+01 -0.396384D+00 -0.764657D+00 -0.584441D+00 -0.547964D+00
      2  -0.396384D+00  0.215255D+01  0.131490D+01 -0.547964D+00  0.313981D+01
      3  -0.764657D+00  0.131490D+01 -0.181214D+01  0.109859D+01 -0.204208D+01
                36            37            38            39            40 
      1   0.109859D+01 -0.275532D+01 -0.649589D+00  0.692202D+00  0.573965D+00
      2  -0.204208D+01 -0.649589D+00  0.145880D+01  0.144023D+01  0.338012D+01
      3   0.217880D+01  0.692202D+00  0.144023D+01  0.167080D+00  0.141320D+01
                41            42            43            44            45 
      1   0.338012D+01  0.141320D+01  0.210538D+01  0.204545D+01  0.397264D+00
      2   0.516749D+01  0.893323D+00  0.204545D+01  0.130498D+01 -0.330752D+00
      3   0.893323D+00  0.208513D+00  0.397264D+00 -0.330752D+00 -0.630802D+00
                46            47            48            49            50 
      1  -0.412302D+01 -0.385845D+01 -0.143863D+01 -0.566613D+01 -0.417263D+01
      2  -0.385845D+01 -0.299352D+01 -0.992740D+00 -0.417263D+01 -0.113214D+02
      3  -0.143863D+01 -0.992740D+00 -0.980928D+00 -0.810645D+00 -0.183910D+01
                51            52            53            54            55 
      1  -0.810645D+00 -0.181569D+01 -0.931424D+00 -0.195197D+01 -0.673053D+01
      2  -0.183910D+01 -0.931424D+00 -0.141424D+01 -0.292392D+01  0.128499D+01
      3  -0.247962D+01 -0.195197D+01 -0.292392D+01 -0.222126D+01  0.234319D+01
                56            57            58            59            60 
      1   0.128499D+01  0.234319D+01 -0.186340D+01 -0.396236D+01  0.437344D+00
      2  -0.280835D+01 -0.574395D+00 -0.396236D+01 -0.799338D+00  0.511638D+00
      3  -0.574395D+00 -0.135289D+01  0.437344D+00  0.511638D+00  0.277796D-01
                61            62            63            64            65 
      1   0.165909D+01 -0.100410D+01 -0.183257D+01  0.597394D+00 -0.649429D+00
      2  -0.100410D+01 -0.378731D-02  0.123049D+01 -0.649429D+00  0.340347D+00
      3  -0.183257D+01  0.123049D+01  0.260114D+01 -0.822246D+00  0.216934D-01
                66            67            68            69            70 
      1  -0.822246D+00 -0.125018D+01  0.355650D+00 -0.207065D-01 -0.141090D+01
      2   0.216934D-01  0.355650D+00 -0.102129D+01 -0.144826D+01  0.863037D-01
      3   0.864805D+00 -0.207065D-01 -0.144826D+01 -0.167421D+01  0.810244D-01
                71            72            73            74            75 
      1   0.863037D-01  0.810244D-01  0.560537D+00  0.291197D+00  0.722315D+00
      2  -0.194638D+01 -0.159861D+01  0.291197D+00  0.656024D-01  0.124704D+00
      3  -0.159861D+01 -0.756745D+01  0.722315D+00  0.124704D+00 -0.762887D+00
                76            77            78            79            80 
      1   0.148020D+01 -0.546293D+00 -0.819302D-01  0.261658D+01 -0.969937D-01
      2  -0.546293D+00  0.357623D-01  0.824243D+00 -0.969937D-01  0.810978D+00
      3  -0.819302D-01  0.824243D+00  0.141929D+01 -0.138015D+01 -0.268826D+00
                81            82            83            84            85 
      1  -0.138015D+01 -0.533764D+00 -0.703818D+00 -0.210196D+00 -0.266321D+01
      2  -0.268826D+00 -0.703818D+00 -0.364033D+00  0.283001D+00 -0.176869D+01
      3   0.705303D+01 -0.210196D+00  0.283001D+00 -0.141942D+00  0.233631D+00
                86            87            88            89            90 
      1  -0.176869D+01  0.233631D+00 -0.146970D+01 -0.378545D-01 -0.427151D+00
      2  -0.672451D+01  0.676748D+00 -0.378545D-01 -0.448098D+00 -0.842026D+00
      3   0.676748D+00 -0.747117D+00 -0.427151D+00 -0.842026D+00  0.370767D+00
                91            92            93            94            95 
      1   0.240288D+01  0.179950D+01 -0.858954D+00  0.461039D+01  0.364730D+00
      2   0.179950D+01  0.124685D+01 -0.210951D-01  0.364730D+00  0.448201D+01
      3  -0.858954D+00 -0.210951D-01  0.242505D+00 -0.124061D+01  0.957255D+00
                96            97            98            99           100 
      1  -0.124061D+01  0.105390D+00 -0.249175D+00 -0.504602D+00  0.669325D+01
      2   0.957255D+00 -0.249175D+00  0.885804D+00  0.832185D+00  0.470946D+00
      3   0.150218D+01 -0.504602D+00  0.832185D+00  0.142241D+01  0.103681D+01
               101           102           103           104           105 
      1   0.470946D+00  0.103681D+01  0.150340D+01  0.174110D+01 -0.240038D-01
      2   0.384404D+01 -0.196809D+00  0.174110D+01  0.252106D+01  0.147712D+00
      3  -0.196809D+00  0.727343D+00 -0.240038D-01  0.147712D+00  0.743349D+00
               106           107           108           109           110 
      1   0.217204D+01 -0.102510D+00  0.240207D+00 -0.737670D+00  0.904315D+00
      2  -0.102510D+00  0.912056D+00  0.782372D+00  0.904315D+00 -0.902999D+00
      3   0.240207D+00  0.782372D+00  0.402378D+00 -0.538732D+00  0.416703D+00
               111           112           113           114           115 
      1  -0.538732D+00  0.855118D+00 -0.659470D+00  0.347120D+00 -0.101928D+01
      2   0.416703D+00 -0.659470D+00  0.417313D+01 -0.236874D+01  0.834961D+00
      3  -0.126563D+01  0.347120D+00 -0.236874D+01  0.246658D+01 -0.109892D+01
               116           117           118           119           120 
      1   0.834961D+00 -0.109892D+01  0.532002D+01 -0.110966D+01  0.306234D+01
      2  -0.385474D+01  0.339645D+01 -0.110966D+01  0.940718D+00 -0.590181D+00
      3   0.339645D+01 -0.389882D+01  0.306234D+01 -0.590181D+00  0.318137D+01
               121           122           123           124           125 
      1  -0.865191D+00  0.898958D+00 -0.934501D+00  0.508503D+01 -0.138358D+01
      2   0.898958D+00 -0.255841D+00  0.590234D+00 -0.138358D+01  0.146197D+01
      3  -0.934501D+00  0.590234D+00 -0.210390D+01  0.444826D+01 -0.193993D+01
               126 
      1   0.444826D+01
      2  -0.193993D+01
      3   0.643424D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.912531D+00 -0.567252D+00 -0.515474D+00  0.301724D+01  0.402074D+01
      2   0.506597D+01 -0.123180D+01 -0.652674D+00  0.544577D+00 -0.200158D+01
      3   0.595173D+01  0.547737D+01 -0.216554D+00  0.108721D+02 -0.479469D+01
                 6             7             8             9            10 
      1  -0.478067D+01  0.301869D+01  0.204385D+01 -0.420179D+01 -0.136438D+00
      2  -0.153103D+01 -0.102664D+02 -0.185384D+01 -0.303223D+01 -0.153718D+02
      3  -0.111676D+01 -0.205032D+01 -0.720562D+00 -0.669370D+00 -0.129804D+02
                11            12            13            14            15 
      1   0.993511D+00  0.986437D+00 -0.222259D+00  0.152077D+01 -0.844402D+01
      2   0.134814D+01  0.254038D+01  0.233092D+00 -0.157897D+01  0.639433D+01
      3  -0.861500D+01  0.184097D+00  0.128164D+02 -0.206068D+01  0.227274D+01
                16            17            18            19            20 
      1  -0.113137D+00  0.775379D+01 -0.276436D+01 -0.140516D+01 -0.155581D-01
      2  -0.151217D+02  0.635391D+01 -0.203544D+02  0.605303D+01  0.471904D+00
      3   0.463256D+00  0.592331D+01 -0.587180D+01  0.375273D+01 -0.713615D+01
                21            22            23            24            25 
      1  -0.854106D-01 -0.340565D+01  0.104336D+01  0.115719D+01 -0.821583D+00
      2   0.478922D+01  0.165902D+01 -0.276534D+00  0.126345D+01 -0.590000D+01
      3   0.752217D+00 -0.483658D+00 -0.192813D+01  0.291863D+01  0.783549D+00
                26            27            28            29            30 
      1   0.382498D+01  0.701434D-01  0.177151D+01  0.733534D+00 -0.114575D+01
      2  -0.147365D+01 -0.363511D+01  0.108059D+00  0.231228D-01  0.341142D+01
      3   0.211079D+01  0.610438D+00 -0.188487D+02 -0.478212D+01 -0.268177D+01
                31            32            33            34            35 
      1   0.184543D+01 -0.615574D+01 -0.155399D+01 -0.258739D+01  0.914919D+01
      2   0.721258D+00 -0.799694D+00 -0.331267D+00 -0.334105D+01  0.339954D+00
      3   0.842840D+00  0.193636D+01 -0.112031D+01 -0.462232D+01  0.157580D+01
                36            37            38            39            40 
      1  -0.616384D+01 -0.624467D+00  0.127936D+01  0.294281D+01  0.208594D+01
      2  -0.132618D+01 -0.937395D+01 -0.757276D+00 -0.523172D+01  0.439315D+01
      3   0.168062D+01 -0.101256D+02  0.352880D+01  0.993704D+00  0.583922D+01
                41            42            43            44            45 
      1  -0.633138D+01  0.581126D+01 -0.122029D+00  0.609297D+01  0.652870D+01
      2  -0.108541D+01 -0.419148D+01 -0.167140D+02 -0.993212D+00  0.592426D+01
      3   0.142602D+02 -0.845756D+00 -0.200702D+01 -0.270622D+01  0.473155D+00
                46            47            48            49            50 
      1   0.133202D+00  0.105275D+01 -0.427277D+01  0.365981D+00  0.319501D+01
      2   0.187490D+01  0.107335D+01  0.664434D+01 -0.539590D+01  0.248726D+01
      3   0.160443D+00 -0.837869D+01 -0.167101D+01  0.572473D+01 -0.219758D+02
                51            52            53            54            55 
      1  -0.993907D+01 -0.151840D+00  0.205083D+01 -0.267279D+01 -0.217476D+01
      2   0.687073D+01  0.297788D+01  0.551427D+01  0.301157D+01  0.222728D+01
      3  -0.260409D+01  0.173898D+00 -0.153341D+01 -0.569523D+01 -0.550278D+01
                56            57            58            59            60 
      1  -0.468247D+01  0.227567D+01 -0.498595D+01 -0.261647D+01 -0.243983D+01
      2   0.332269D+01  0.813027D+01  0.111241D+01  0.102011D+01 -0.992667D-02
      3  -0.163744D+02 -0.448871D+00 -0.138839D+02 -0.738699D+01  0.286451D+01
                61            62            63            64            65 
      1   0.106758D+01  0.286075D+01 -0.184658D+01  0.127321D+00 -0.575084D+00
      2   0.531665D+01 -0.189134D+01 -0.766435D+01  0.138797D+01 -0.307738D+00
      3   0.121178D+01  0.200425D+01  0.238949D+01 -0.337112D+00  0.557615D+00
                66            67            68            69            70 
      1   0.872855D-01  0.438606D+00  0.941191D+00 -0.347593D+00  0.364678D+00
      2   0.452115D-01 -0.113300D+01  0.996056D+00  0.334734D+00 -0.318439D+01
      3  -0.573626D+00  0.257527D+01 -0.317565D+00 -0.807405D+00  0.139347D+01
                71            72            73            74            75 
      1   0.307531D+01 -0.817487D+00  0.147520D+01 -0.104756D+01 -0.617646D+00
      2   0.596369D+00  0.222383D+01  0.186776D+01  0.414441D+00  0.893160D+00
      3  -0.654439D+00 -0.602936D+00  0.399231D+00 -0.265990D+01 -0.845357D+00
                76            77            78            79            80 
      1  -0.974435D+00  0.584784D+00  0.837259D+00 -0.145272D+01  0.225466D+01
      2  -0.995412D+00  0.101616D+01  0.113028D+01 -0.434295D+01  0.233472D+00
      3  -0.460543D+00 -0.173839D+00 -0.507379D+00 -0.274486D+01  0.990937D-01
                81            82            83            84            85 
      1   0.514878D+01 -0.122085D+01 -0.636582D+00 -0.757600D+00 -0.159550D+01
      2   0.446444D+01  0.531666D+00  0.693558D+00  0.135079D+01  0.165464D+01
      3   0.215841D+01  0.314635D+01 -0.191688D+01  0.788849D-02  0.502899D+01
                86            87            88            89            90 
      1  -0.349803D+01 -0.192598D+01 -0.101291D+01 -0.283316D+00  0.199821D+00
      2   0.171218D+01 -0.432215D+00 -0.425610D+00 -0.314889D+00 -0.139980D+00
      3   0.501257D+01  0.254047D+00  0.142359D+01  0.690826D+00  0.132021D+01
                91            92            93            94            95 
      1   0.350052D+01  0.390499D+01 -0.807177D-01  0.498838D+01  0.397434D+01
      2  -0.285446D+01 -0.239816D+01 -0.192422D+01 -0.861637D+00 -0.374911D+01
      3   0.935552D+01  0.982066D+01 -0.118458D+01  0.130250D+02  0.148931D+02
                96            97            98            99           100 
      1  -0.197205D+01  0.426821D+00  0.972534D+00 -0.136101D+01 -0.294684D+01
      2  -0.314680D+01 -0.185105D+01 -0.232966D+01 -0.759848D+00 -0.793626D+00
      3  -0.285570D+00 -0.101283D+01  0.707034D+00  0.791023D+00  0.239534D+02
               101           102           103           104           105 
      1  -0.612519D+00 -0.271173D+01 -0.426002D+00 -0.106901D+01 -0.126597D+01
      2   0.391706D+00  0.481151D+00  0.744193D-02  0.475521D+00  0.120103D+01
      3  -0.331515D+01  0.340842D+01  0.343317D+01  0.120363D+01 -0.521783D+00
               106           107           108           109           110 
      1  -0.477533D+00 -0.572328D+00 -0.106129D+01  0.450880D+00 -0.106834D+01
      2  -0.207710D+01  0.148226D+01  0.257314D+00  0.147258D+00 -0.400989D+00
      3   0.692446D+01 -0.117642D+01 -0.453807D+00 -0.115656D+01  0.643552D+00
               111           112           113           114           115 
      1   0.290029D+01 -0.450992D+00  0.382647D+01 -0.551377D+01  0.172519D+01
      2   0.571970D+00  0.416174D+00  0.479570D+00 -0.783022D+00 -0.147847D+01
      3   0.172335D+00  0.292878D+01  0.561128D+00 -0.380989D+00 -0.245024D+01
               116           117           118           119           120 
      1  -0.477969D+01  0.797569D+01  0.137359D+00  0.124122D+01  0.994615D+00
      2  -0.859324D+00  0.129666D+01  0.875025D+01 -0.146990D+01  0.106498D+02
      3   0.140699D+00 -0.712137D+00  0.187486D+01 -0.498496D+01  0.930464D+00
               121           122           123           124           125 
      1  -0.301147D+00 -0.609094D+00 -0.132182D+01  0.493111D+00  0.369177D+01
      2  -0.235582D+01  0.130444D+01 -0.676880D+01  0.997450D+01 -0.516150D+01
      3  -0.182469D+01  0.112781D+01 -0.498625D+00  0.251360D+01 -0.646076D+01
               126 
      1   0.213866D+01
      2   0.201128D+02
      3   0.458194D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.534824D+02 -0.397303D+01  0.393234D+01 -0.804164D+01  0.159296D+02
      2   0.274141D+02  0.179356D+01 -0.292765D+01  0.191911D+01 -0.156541D+02
      3   0.260683D+02  0.217947D+01 -0.100469D+01  0.612253D+01 -0.275469D+00
      4   0.652174D+00 -0.116425D+02 -0.230607D+01  0.127150D+02  0.246629D+01
      5   0.755610D+01 -0.209947D+01 -0.858293D+01  0.278110D+01  0.554563D-01
      6  -0.196018D+01  0.742066D+00 -0.757665D+00  0.140300D+01  0.663115D+00
                 6             7             8             9            10 
      1   0.596767D+01  0.547333D+01  0.450985D+01  0.898494D+01  0.842833D+02
      2  -0.240178D+00 -0.617947D+01 -0.114951D+01  0.271453D+01 -0.391339D+02
      3  -0.572749D+01  0.706141D+00 -0.336034D+01 -0.116995D+02 -0.451495D+02
      4  -0.706816D+00  0.118377D+01  0.289497D+01 -0.171978D+01  0.487148D+01
      5  -0.293627D+01  0.347579D+01  0.716409D-02 -0.409342D+01 -0.282698D+02
      6   0.419636D+01 -0.883329D+00  0.212668D+01  0.101588D+01  0.422768D+01
                11            12            13            14            15 
      1   0.110582D+02 -0.242936D+02  0.204444D+02 -0.297017D+01 -0.132117D+01
      2  -0.854670D+01  0.131020D+02 -0.167566D+02  0.194811D+02  0.780857D+00
      3  -0.251150D+01  0.111916D+02 -0.368785D+01 -0.165109D+02  0.540314D+00
      4   0.259489D+02  0.559862D+01  0.295029D+02 -0.680789D+01 -0.425311D+01
      5   0.523113D+01  0.603354D+01  0.437135D+01 -0.363325D+01  0.128950D+02
      6  -0.341145D+00  0.178861D+01 -0.427960D+00  0.422816D+01  0.119888D+02
                16            17            18            19            20 
      1  -0.296945D+02 -0.565601D+00 -0.890565D+01  0.360016D+01 -0.242779D+01
      2   0.194247D+02 -0.217222D+01 -0.387236D+01 -0.401390D+00  0.134706D+00
      3   0.102698D+02  0.273782D+01  0.127780D+02 -0.319877D+01  0.229308D+01
      4   0.840088D+01 -0.902982D+01  0.105302D+02 -0.231874D+01  0.624161D+01
      5   0.114773D+02  0.111197D+02 -0.397129D+02  0.354316D+01  0.163931D+01
      6   0.142609D+01  0.149721D+02  0.977032D+01 -0.721345D+00 -0.161850D+01
                21            22            23            24            25 
      1   0.558914D+00  0.298663D+01  0.435540D+01  0.362001D+01 -0.628959D+01
      2  -0.152896D+01 -0.273635D+01 -0.388717D+01  0.310447D+01  0.225746D+01
      3   0.970046D+00 -0.250289D+00 -0.468232D+00 -0.672448D+01  0.403213D+01
      4   0.236296D+01 -0.708256D+01  0.664494D+01  0.143356D+01  0.418564D+01
      5   0.421104D+01  0.140823D+01  0.128049D+01  0.155088D+01 -0.460156D+00
      6   0.225446D+00  0.236120D+01 -0.999355D-01 -0.782231D+01  0.839501D+00
                26            27            28            29            30 
      1   0.556975D+01  0.614107D+01  0.442341D+01  0.534491D+01 -0.196886D+01
      2   0.399525D+00  0.991064D+01 -0.501987D+01 -0.752077D+01  0.128974D+01
      3  -0.596927D+01 -0.160517D+02  0.596464D+00  0.217586D+01  0.679119D+00
      4  -0.366904D+01 -0.286745D+00 -0.700503D+01 -0.354531D+01 -0.137714D+00
      5  -0.123845D+01 -0.123504D+01 -0.187419D+01  0.850973D+00  0.494911D+01
      6   0.142403D+01 -0.387451D+01 -0.153326D+01 -0.103407D+01  0.358250D+01
                31            32            33            34            35 
      1  -0.153744D+01 -0.106293D+02 -0.679141D+01  0.779736D-01 -0.897380D+01
      2  -0.106133D+01  0.185455D+02  0.589350D+01  0.384307D+00  0.101727D+02
      3   0.259877D+01 -0.791625D+01  0.897909D+00 -0.462281D+00 -0.119893D+01
      4   0.235523D+01 -0.589801D+01 -0.344577D+01 -0.579714D+00 -0.320775D+01
      5   0.114659D+01 -0.212254D+01  0.575207D+00  0.238378D+01  0.917582D+00
      6  -0.531535D+01  0.101483D+02 -0.725317D+00  0.471778D+01 -0.840294D+01
                36            37            38            39            40 
      1   0.485013D+01 -0.445136D+01  0.103716D+02  0.378140D+00 -0.805201D+01
      2  -0.812365D+01 -0.353389D+00 -0.113574D+02 -0.421404D+01  0.157912D+01
      3   0.327352D+01  0.480475D+01  0.985826D+00  0.383589D+01  0.647289D+01
      4   0.294786D+01 -0.134092D+01 -0.192757D+02 -0.717730D+01 -0.276847D+02
      5  -0.272053D+01 -0.244697D+01 -0.862332D+01 -0.107336D+02 -0.149514D+02
      6   0.129394D+02 -0.109830D+01 -0.141767D+00 -0.307780D+01 -0.135019D+01
                41            42            43            44            45 
      1  -0.337077D+00 -0.105215D+01  0.429232D+01 -0.677113D+01 -0.431933D+01
      2  -0.131808D+02  0.637800D+01 -0.462574D+01 -0.669654D+00 -0.174345D+01
      3   0.135179D+02 -0.532584D+01  0.333423D+00  0.744078D+01  0.606278D+01
      4  -0.280027D+02 -0.456971D+01 -0.163252D+02  0.205611D+01 -0.149829D+01
      5  -0.526701D+01 -0.808130D+01 -0.313313D+01 -0.880422D+00  0.589331D+01
      6  -0.540429D+01 -0.929768D+01 -0.152662D+01  0.311005D+01 -0.546256D+01
                46            47            48            49            50 
      1   0.230325D+02  0.895808D+01  0.323649D+01  0.134797D+02 -0.123110D+02
      2  -0.746757D+01  0.240568D+01 -0.245497D+01  0.845292D+00  0.348106D+02
      3  -0.155649D+02 -0.113638D+02 -0.781527D+00 -0.143250D+02 -0.224995D+02
      4   0.257963D+02  0.277171D+02  0.650352D+01  0.342290D+02  0.547130D+02
      5   0.937743D+01  0.695964D+01  0.131187D+02  0.741786D+01  0.103915D+02
      6   0.283635D+01  0.210915D+01  0.576191D+01  0.445949D+01  0.642091D+01
                51            52            53            54            55 
      1  -0.277446D+01  0.322990D+01 -0.106964D+01 -0.183422D+01  0.430463D+02
      2   0.652649D+00 -0.145400D+01  0.151927D+01 -0.753988D+00 -0.259978D+02
      3   0.212181D+01 -0.177590D+01 -0.449633D+00  0.258821D+01 -0.170485D+02
      4   0.896719D+01  0.717014D+01  0.610574D+01  0.141699D+02 -0.185272D+02
      5   0.151999D+02  0.147163D+02  0.141197D+02  0.107758D+02 -0.140534D+02
      6   0.148222D+02  0.660028D+01  0.123386D+02  0.657808D+01  0.255497D+01
                56            57            58            59            60 
      1  -0.559402D+01 -0.715013D+01  0.714932D+01  0.119275D+02 -0.265149D+01
      2   0.340089D+00  0.880224D+01 -0.786905D+01 -0.372200D+01  0.365515D+00
      3   0.525393D+01 -0.165212D+01  0.719729D+00 -0.820547D+01  0.228598D+01
      4   0.211844D+02  0.579207D+01  0.199731D+02 -0.582701D+01 -0.232933D+01
      5   0.513880D+01  0.173217D+02  0.992316D+00 -0.411790D+01 -0.118907D+01
      6  -0.176546D+01 -0.387958D+01 -0.509663D+00  0.181999D+01  0.698846D+01
                61            62            63            64            65 
      1  -0.349555D+01  0.227033D+01  0.316891D+01 -0.880271D-01  0.201188D+00
      2   0.452886D+01 -0.178091D+01 -0.110231D+02 -0.349157D+01  0.703296D+00
      3  -0.103331D+01 -0.489423D+00  0.785416D+01  0.357959D+01 -0.904484D+00
      4   0.731621D+01 -0.548213D+01 -0.700848D+01 -0.308758D+00  0.565143D+00
      5   0.167638D+02 -0.657962D+01 -0.173753D+02 -0.793668D+00  0.969077D+00
      6  -0.198556D+01  0.552512D+01  0.355003D+01  0.113111D+01 -0.343445D+00
                66            67            68            69            70 
      1   0.124347D+01  0.241688D+00 -0.422011D+01 -0.371022D+01  0.134463D+01
      2   0.843625D+00  0.977392D+00 -0.696940D+00 -0.210247D+01  0.790627D+00
      3  -0.208709D+01 -0.121908D+01  0.491705D+01  0.581269D+01 -0.213525D+01
      4   0.443434D+00  0.267881D+01 -0.615380D+00 -0.169810D-01  0.932639D+00
      5   0.464144D+01  0.112488D+01 -0.766234D-01 -0.432570D+00  0.413437D+01
      6  -0.158442D+00 -0.651590D+00  0.374365D+01  0.764342D+01 -0.634042D+00
                71            72            73            74            75 
      1  -0.256758D+01 -0.188592D+02  0.472569D+01 -0.278611D-01  0.261669D+01
      2  -0.409464D+01 -0.141136D+02 -0.526117D+01  0.161047D+00  0.116679D+01
      3   0.666222D+01  0.329728D+02  0.535478D+00 -0.133186D+00 -0.378348D+01
      4   0.970634D+00  0.327611D+00 -0.873214D+00  0.257264D+01 -0.123643D+00
      5   0.477887D+00  0.696892D+00 -0.254428D+01  0.670495D+00  0.615965D+01
      6   0.499058D+01  0.560560D+01  0.485759D+00 -0.578574D+00  0.412920D+00
                76            77            78            79            80 
      1   0.423615D+01 -0.397672D+01 -0.236937D+01  0.949148D+01  0.112692D+01
      2  -0.113861D+01  0.123333D+01 -0.198279D+01 -0.797287D+00 -0.130651D+01
      3  -0.309755D+01  0.274339D+01  0.435215D+01 -0.869419D+01  0.179587D+00
      4  -0.299370D+00  0.670161D+00  0.944897D+00 -0.187770D+01  0.266063D+00
      5   0.565849D+00  0.470426D+00  0.136381D+01  0.231064D+01 -0.944235D+00
      6  -0.799621D+00  0.215097D+00  0.360482D+01  0.113459D+01  0.343135D+01
                81            82            83            84            85 
      1  -0.225456D+02  0.909224D+00 -0.240914D+01  0.176233D+00 -0.104137D+02
      2  -0.838092D+01  0.233403D+01  0.328857D+01  0.186220D-01  0.983387D+01
      3   0.309265D+02 -0.324326D+01 -0.879431D+00 -0.194855D+00  0.579801D+00
      4   0.514174D+00  0.185080D+01  0.693774D+01  0.342355D+00  0.196326D+01
      5   0.449324D+01 -0.179109D+00 -0.197274D+00  0.208342D+01 -0.661253D+00
      6  -0.459374D+01  0.197667D+00 -0.730229D+00  0.491219D+00 -0.180581D+01
                86            87            88            89            90 
      1  -0.222084D+02  0.318251D+01 -0.246126D+01 -0.251775D+00 -0.447954D+01
      2   0.293824D+02 -0.216428D+01  0.232395D+01  0.105627D+01  0.261621D+01
      3  -0.717400D+01 -0.101824D+01  0.137309D+00 -0.804493D+00  0.186334D+01
      4  -0.374352D+01  0.514591D+00  0.731602D-01 -0.127945D+01 -0.418082D+00
      5  -0.251138D+00 -0.427093D+00  0.694686D+00 -0.747851D+00 -0.187163D+00
      6  -0.540601D+01  0.391729D+01  0.151125D+01  0.453784D+01 -0.958799D+00
                91            92            93            94            95 
      1  -0.134237D+02 -0.600318D+01  0.173273D+01 -0.147586D+02 -0.890841D+01
      2   0.106349D+02  0.282068D+01 -0.284258D+01  0.817734D+01  0.101516D+02
      3   0.278877D+01  0.318251D+01  0.110985D+01  0.658129D+01 -0.124319D+01
      4  -0.214633D+01 -0.280423D+01 -0.128604D+01  0.512957D+01 -0.159182D+02
      5   0.377605D+01 -0.125188D+00 -0.379469D+01  0.536603D+01 -0.326684D+01
      6  -0.178003D+01 -0.154554D+00 -0.600716D+00 -0.334262D+01  0.464556D+01
                96            97            98            99           100 
      1   0.836388D+00  0.139866D+01 -0.227134D+01 -0.271115D+01  0.529596D+01
      2  -0.716260D+00 -0.801844D+00  0.150775D+01  0.629817D+00  0.118292D+01
      3  -0.120128D+00 -0.596820D+00  0.763588D+00  0.208133D+01 -0.647887D+01
      4  -0.525675D+01  0.486731D+00 -0.254989D+01 -0.280216D+01  0.113687D+02
      5  -0.629008D+01  0.225543D+01 -0.269224D+01 -0.260566D+01 -0.461162D+00
      6   0.376910D+01 -0.102191D+01  0.374669D+01  0.407341D+01  0.274697D+01
               101           102           103           104           105 
      1  -0.107345D+02  0.204995D+01 -0.401874D+01 -0.355435D+01 -0.189670D+00
      2   0.145845D+02 -0.873965D-01  0.693421D+01  0.787935D+01  0.676763D+00
      3  -0.384999D+01 -0.196255D+01 -0.291547D+01 -0.432500D+01 -0.487093D+00
      4   0.891042D+01  0.148540D+01  0.798363D+01  0.906745D+01  0.121003D+01
      5  -0.226019D+00 -0.359350D+00 -0.821763D+00  0.545364D+00  0.164683D+01
      6  -0.100069D+01  0.406756D+01  0.506050D-01  0.861921D-01  0.273503D+01
               106           107           108           109           110 
      1   0.314321D+00 -0.223880D+01 -0.177284D+01 -0.152941D+01  0.189513D+01
      2   0.245985D+00  0.224975D+01  0.108360D+01  0.210847D+01 -0.228528D+01
      3  -0.560305D+00 -0.109443D-01  0.689240D+00 -0.579059D+00  0.390152D+00
      4   0.296256D+01  0.178742D+01  0.225756D+01 -0.235884D+01  0.551435D+01
      5   0.184048D+01  0.177424D+01  0.624433D-01  0.141032D+01 -0.284923D+01
      6   0.889446D+00  0.416611D+01  0.152936D+01 -0.341240D+01  0.367130D+01
               111           112           113           114           115 
      1  -0.150047D+01  0.184311D+01 -0.144546D+02  0.900469D+01 -0.284508D+01
      2   0.858981D+00 -0.222447D+01  0.171580D+02 -0.942259D+01  0.145615D+01
      3   0.641491D+00  0.381368D+00 -0.270334D+01  0.417896D+00  0.138894D+01
      4  -0.373631D+01  0.433482D+01 -0.299958D+01  0.202738D+01 -0.336743D+01
      5   0.372580D+01 -0.105074D+01  0.152878D+01 -0.121798D+01  0.330517D+01
      6  -0.526173D+01  0.243139D+01 -0.162091D+02  0.145080D+02 -0.505005D+01
               116           117           118           119           120 
      1   0.139775D+02 -0.140057D+02  0.274762D+02 -0.570944D+01  0.179753D+02
      2  -0.118035D+02  0.746714D+01 -0.184567D+02  0.300301D+01 -0.115200D+02
      3  -0.217405D+01  0.653856D+01 -0.901945D+01  0.270643D+01 -0.645530D+01
      4   0.326653D+01 -0.412111D+01 -0.894776D+01  0.794501D+01 -0.541546D+01
      5  -0.236326D+01  0.326305D+01  0.242000D+02 -0.499309D+01  0.246241D+02
      6   0.194907D+02 -0.202721D+02 -0.367499D+01  0.118591D+01 -0.259422D+01
               121           122           123           124           125 
      1  -0.403399D+01  0.511298D+00 -0.331521D+01  0.196697D+02 -0.430860D+01
      2   0.247023D+01  0.191977D+00  0.190457D+01 -0.170473D+02  0.450774D+01
      3   0.156376D+01 -0.703275D+00  0.141063D+01 -0.262237D+01 -0.199142D+00
      4   0.706458D+01 -0.303698D+01  0.472127D+01 -0.105617D+02  0.787061D+01
      5  -0.768903D+01  0.446326D+01 -0.126573D+02  0.330990D+02 -0.122576D+02
      6   0.273757D+01 -0.250576D+01  0.706974D+01 -0.530478D+01  0.481261D+01
               126 
      1   0.140228D+02
      2  -0.186762D+02
      3   0.465336D+01
      4  -0.128927D+02
      5   0.419857D+02
      6  -0.755456D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168738D+01      0.428889D+01      0.143062D+02
   x          0.126382D+01      0.321232D+01      0.107151D+02
   y          0.111109D+01      0.282410D+01      0.942018D+01
   z          0.124443D+00      0.316304D+00      0.105508D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.690623D+02      0.102340D+02      0.113868D+02
   aniso      0.245752D+02      0.364167D+01      0.405191D+01
   xx         0.842092D+02      0.124785D+02      0.138842D+02
   yx         0.105343D+01      0.156102D+00      0.173686D+00
   yy         0.666948D+02      0.988315D+01      0.109965D+02
   zx        -0.460358D+00     -0.682180D-01     -0.759028D-01
   zy         0.906411D+00      0.134316D+00      0.149447D+00
   zz         0.562831D+02      0.834029D+01      0.927982D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.775103D+02      0.114858D+02      0.127797D+02
   aniso      0.259689D+02      0.384820D+01      0.428169D+01
   xx         0.928634D+02      0.137609D+02      0.153111D+02
   yx         0.712653D+00      0.105604D+00      0.117501D+00
   yy         0.762696D+02      0.113020D+02      0.125752D+02
   zx        -0.759538D+00     -0.112552D+00     -0.125231D+00
   zy         0.234583D+01      0.347616D+00      0.386775D+00
   zz         0.633980D+02      0.939461D+01      0.104529D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          0.58112867         -1.86637353          0.40714837
    16          2.46131600         -2.29265450          3.29033860
     6          0.28819672          0.94977742         -0.16971886
     7         -1.18447295          2.22349955          1.79673540
     6         -1.07906137          1.16052260         -2.73251525
     8         -0.07908713          0.64073368         -4.69988145
     8         -3.48424416          1.90534065         -2.54138774
     1          2.16560639          1.77252208         -0.43886912
     1         -1.27497411         -2.71331578          0.68958041
     1          1.50783137         -2.77752793         -1.18237021
     1         -3.75437528          2.22197396         -0.72620678
     1         -0.94893408          1.35650657          3.48981572
     1         -0.65214473          4.04959856          2.00216909
     1          1.63230811         -4.62392650          3.84395850

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168738D+01      0.428889D+01      0.143062D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.168738D+01      0.428889D+01      0.143062D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.690623D+02      0.102340D+02      0.113868D+02
   aniso      0.245752D+02      0.364167D+01      0.405191D+01
   xx         0.653391D+02      0.968225D+01      0.107730D+02
   yx        -0.859864D+01     -0.127419D+01     -0.141772D+01
   yy         0.643083D+02      0.952951D+01      0.106030D+02
   zx         0.657279D+01      0.973987D+00      0.108371D+01
   zy        -0.547832D+01     -0.811804D+00     -0.903254D+00
   zz         0.775396D+02      0.114902D+02      0.127846D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.775103D+02      0.114858D+02      0.127797D+02
   aniso      0.259689D+02      0.384820D+01      0.428169D+01
   xx         0.746779D+02      0.110661D+02      0.123127D+02
   yx        -0.999506D+01     -0.148112D+01     -0.164796D+01
   yy         0.714978D+02      0.105949D+02      0.117884D+02
   zx         0.578812D+01      0.857711D+00      0.954332D+00
   zy        -0.549442D+01     -0.814189D+00     -0.905907D+00
   zz         0.863552D+02      0.127965D+02      0.142381D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-17\Freq\RB3LYP\Gen\C3H7N1O2S1\PIERPA\12-Aug-2021\0\\#
 P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoSy
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 ations.\\0,1\C,0.761862,-0.588209,0.435893\S,2.483354,-0.175052,-0.048
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 .637783,-0.323724,-0.083339\O,-2.038501,-1.416287,-0.375336\O,-2.35087
 4,0.562455,0.617876\H,-0.057499,-0.120065,-1.493087\H,0.610604,-0.3058
 65,1.477689\H,0.58751,-1.654777,0.324053\H,-1.776658,1.360502,0.685452
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 ,-0.516154,1.114249\\Version=ES64L-G16RevA.03\State=1-A\HF=-722.125216
 7\RMSD=4.535e-09\RMSF=3.640e-06\ZeroPoint=0.108086\Thermal=0.1162572\D
 ipole=1.2638222,1.1110855,0.1244434\DipoleDeriv=0.4758265,0.0507012,-0
 .0468866,-0.0567901,-0.0176296,0.0409224,0.0564599,0.0310893,0.0280113
 ,-0.219621,0.0192837,-0.0464695,0.0571145,-0.1861321,-0.071412,-0.0763
 552,-0.0651805,0.0120492,-0.1962652,0.0460981,0.0265092,-0.0389855,0.4
 905966,0.030844,0.0770481,-0.0093115,0.1972901,-0.5603293,0.0280956,0.
 0843273,0.0082359,-0.6673465,-0.0594403,0.0830733,-0.0583488,-0.32009,
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 AN AIRPLANE IS A COLLECTION OF SPARE PARTS
 FLYING IN CLOSE FORMATION.
 Job cpu time:       0 days  0 hours 51 minutes 50.3 seconds.
 Elapsed time:       0 days  0 hours  6 minutes 30.5 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:38:36 2021.
